Table 5. Semi-Experimental and Theoretical Equilibrium Structure of Benzofurana.
| SE | rev-DSDPBEP86 | PW6B95 | rev-DSDPBEP86-LRA | PW6B95-LRA | rev-DSDPBEP86-TMA | |
|---|---|---|---|---|---|---|
| C1C2 | 1.40454(50) | 1.4064 | 1.4035 | 1.4038 | 1.4037 | 1.4041 |
| C2C3 | 1.38583(33) | 1.3885 | 1.3862 | 1.3860 | 1.3864 | 1.3862 |
| C1C4 | 1.38733(34) | 1.3907 | 1.3887 | 1.3881 | 1.3889 | 1.3884 |
| C3C9 | 1.40001(89) | 1.4011 | 1.3989 | 1.3985 | 1.3991 | 1.3985 |
| C4C10 | 1.38440(80) | 1.3882 | 1.3853 | 1.3857 | 1.3855 | 1.3857 |
| C9C11 | 1.44013(89) | 1.4433 | 1.4388 | 1.4406 | 1.4390 | 1.4406 |
| C10O12 | 1.36518(83) | 1.3674 | 1.3624 | 1.3634 | 1.3644 | 1.3648 |
| C14C11 | 1.35117(51) | 1.3547 | 1.3524 | 1.3522 | 1.3526 | 1.3510 |
| C1H5fixed | 1.0807 | 1.0833 | 1.0865 | 1.0807 | 1.0801 | 1.0795 |
| C2H6fixed | 1.0808 | 1.0833 | 1.0865 | 1.0808 | 1.0801 | 1.0795 |
| C3H7fixed | 1.0809 | 1.0835 | 1.0865 | 1.0809 | 1.0801 | 1.0797 |
| C4H8fixed | 1.0797 | 1.0823 | 1.0852 | 1.0797 | 1.0789 | 1.0785 |
| C11H13fixed | 1.0755 | 1.0781 | 1.0812 | 1.0755 | 1.0749 | 1.0756 |
| C14H15fixed | 1.0747 | 1.0773 | 1.0806 | 1.0747 | 1.0742 | 1.0740 |
| C1C2C3 | 121.279(18) | 121.34 | 121.33 | 121.32 | 121.191 | 121.316 |
| C1C2C4 | 121.399(19) | 121.36 | 121.41 | 121.33 | 121.27 | 121.33 |
| C2C3C9 | 118.272(29) | 118.31 | 118.33 | 118.28 | 118.20 | 118.28 |
| C1C4C10 | 116.267(32) | 116.29 | 116.26 | 116.26 | 116.13 | 121.26 |
| C3C9C11 | 135.561(30) | 135.71 | 135.74 | 135.68 | 135.59 | 135.68 |
| C4C10O12 | 125.743(35) | 125.75 | 125.93 | 125.66 | 125.87 | 125.66 |
| C9C11C14 | 105.753(28) | 105.88 | 105.85 | 105.85 | 105.73 | 105.85 |
| H5C1C2fixed | 119.32 | 119.32 | 119.34 | 119.32 | 119.30 | 119.32 |
| H6C2C1fixed | 119.09 | 119.09 | 119.11 | 119.09 | 119.07 | 119.09 |
| H7C3C2fixed | 120.77 | 120.77 | 120.79 | 120.77 | 120.76 | 120.77 |
| H8C4C1fixed | 122.19 | 122.19 | 122.16 | 122.19 | 122.13 | 122.19 |
| H13C11C9fixed | 128.04 | 128.04 | 128.04 | 128.04 | 128.01 | 127.98 |
| H15C10O12fixed | 115.29 | 115.17 | 115.29 | 115.19 | 115.24 | 115.20 |
a
Bond lengths in Å and angles in °. Figures in parentheses are standard deviations in the units of the last significant digits.