Table 3.
Equilibrium structures of the IVn/gtt, IIIp/tct, Vn/gtc and VIp/ttc conformers of glycine. Distances in Å, angles in degrees.
| Parameters | IVn/gtt |
IIIp/tct |
Vn/gct |
VIp/ttc |
||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| besta | best-CC | B3LYP/SNSD | besta | best-CCa | B3LYP/SNSD | best | best-CC | B3LYP/SNSD | best | best-CC b | B3LYP/SNSD | |
| C1-O2 | 1.3461 | 1.3444 | 1.3531 | 1.3483 | 1.3482 | 1.3560 | 1.3486 | 1.3477 | 1.3552 | 1.3543 | 1.3535 | 1.3617 |
| C1-O3 | 1.2028 | 1.2011 | 1.2082 | 1.2034 | 1.2024 | 1.2083 | 1.2024 | 1.2004 | 1.2075 | 1.1961 | 1.1958 | 1.2016 |
| O3-C1-O2 | 123.21 | 123.17 | 122.99 | 122.73 | 122.69 | 122.56 | 122.86 | 122.80 | 122.71 | 120.26 | 120.51 | 120.14 |
| O2-H4 | 0.9651 | 0.9643 | 0.9713 | 0.9656 | 0.9650 | 0.9717 | 0.9652 | 0.9643 | 0.9712 | 0.9619 | 0.9610 | 0.9681 |
| H4-O2-C1 | 106.96 | 106.48 | 107.01 | 106.38 | 105.89 | 106.50 | 106.78 | 106.34 | 106.91 | 110.63 | 110.01 | 110.70 |
| C1-C5 | 1.5035 | 1.5036 | 1.5133 | 1.5174 | 1.5165 | 1.5282 | 1.5059 | 1.5058 | 1.5161 | 1.5227 | 1.5215 | 1.5345 |
| C5-C1-O2 | 111.62 | 111.72 | 111.80 | 113.47 | 113.38 | 113.51 | 112.08 | 111.98 | 112.40 | 115.11 | 115.09 | 115.48 |
| C5-N6 | 1.4488 | 1.4485 | 1.4568 | 1.4446 | 1.4453 | 1.4524 | 1.4544 | 1.4540 | 1.4619 | 1.4407 | 1.4415 | 1.4488 |
| N6-C5-C1 | 110.05 | 109.91 | 110.67 | 118.63 | 118.64 | 119.42 | 111.81 | 111.71 | 113.02 | 115.36 | 115.29 | 115.82 |
| C5-H7 | 1.0968 | 1.0977 | 1.1049 | 1.0899 | 1.0898 | 1.0966 | 1.0977 | 1.0986 | 1.1062 | 1.0926 | 1.0926 | 1.0995 |
| C5-H8 | 1.0896 | 1.0902 | 1.0966 | 1.0899 | 1.0898 | 1.0966 | 1.0866 | 1.0871 | 1.0930 | 1.0926 | 1.0926 | 1.0995 |
| H7-C5-C1 | 105.64 | 105.57 | 105.54 | 105.96 | 106.03 | 105.94 | 105.70 | 105.77 | 105.39 | 107.80 | 107.90 | 108.01 |
| H8-C5-C1 | 108.31 | 108.24 | 108.42 | 105.96 | 106.03 | 105.94 | 107.00 | 106.81 | 106.67 | 107.80 | 107.90 | 108.01 |
| H7-C5-C1-O3 | −106.19 | −106.25 | −106.12 | 56.20 | 56.10 | 55.82 | 88.80 | 90.21 | 85.90 | −122.62 | −122.71 | −122.87 |
| H8-C5-C1-O3 | 139.45 | 139.70 | 140.27 | −56.20 | −56.10 | −55.82 | −25.78 | −24.13 | −27.53 | 122.62 | 122.71 | 122.87 |
| N6-H9 | 1.0086 | 1.0088 | 1.0148 | 1.0097 | 1.0098 | 1.0161 | 1.0099 | 1.0101 | 1.0162 | 1.0111 | 1.0111 | 1.0172 |
| N6-H10 | 1.0119 | 1.0118 | 1.0175 | 1.0097 | 1.0098 | 1.0161 | 1.0106 | 1.0107 | 1.0164 | 1.0111 | 1.0111 | 1.0172 |
| H9-N6-C5 | 111.65 | 110.95 | 111.01 | 111.35 | 110.61 | 110.96 | 110.58 | 109.93 | 110.01 | 110.23 | 109.55 | 109.90 |
| H10-N6-C5 | 110.28 | 109.35 | 109.82 | 111.35 | 110.61 | 110.96 | 111.14 | 110.28 | 110.80 | 110.23 | 109.55 | 109.90 |
| H9-N6-C5-C1 | −155.36 | −154.83 | −154.57 | 59.72 | 58.87 | 59.08 | −178.47 | −177.54 | −178.54 | 58.35 | 57.64 | 57.85 |
| H10-N6-C5-C1 | −34.32 | −35.58 | −35.06 | −59.72 | −58.87 | −59.08 | −58.49 | −59.30 | −59.99 | −58.35 | −57.64 | −57.85 |
| H4-O2-C1-O3 | 1.12 | 0.98 | 0.98 | 0.0 | 0.0 | 0.0 | 0.86 | 1.15 | 1.14 | 180.0 | 180.0 | 180.0 |
| C5-C1-O3-O2 | 178.03 | 177.95 | 177.98 | 180.0 | 180.0 | 180.0 | −176.83 | −176.94 | −176.67 | 180.0 | 180.0 | 180.0 |
| N6-C5-C1-O3 | 18.05 | 18.24 | 18.54 | 180.0 | 180.0 | 180.0 | −146.05 | −144.37 | −148.14 | 0.0 | 0.0 | 0.0 |
| N6-C5-C1-O2 | – | – | −163.28 | 0.0 | 0.0 | 0.0 | – | – | 34.89 | 180.0 | 180.0 | 180.0 |
| H4-O2-C1-C5 | – | – | −177.25 | 180.0 | 180.0 | 180.0 | – | – | 178.18 | 0.0 | 0.0 | 0.0 |