Table 2. Comparison of covalent bond lengths (, uncorrected for thermal motion) obtained from DFT calculations and single-crystal neutron diffraction at 10 and 100K.
| Ab initio (0K) | 10K | 100K | |
|---|---|---|---|
| N1H1 | 1.0479 | 1.040(3) | 1.040(6) |
| N1H2 | 1.0577 | 1.053(6) | 1.053(8) |
| N1H3 | 1.0552 | 1.045(5) | 1.048(8) |
| N2H4 | 1.0452 | 1.040(3) | 1.037(6) |
| N2H5 | 1.0566 | 1.041(6) | 1.043(8) |
| N2H6 | 1.0492 | 1.043(6) | 1.039(8) |
| Mean NH | 1.051(5) | 1.043(5) | 1.042(5) |
| Ow1H7 | 0.9906 | 0.975(4) | 0.972(6) |
| C1O1 | 1.2975 | 1.287(3) | 1.286(4) |
| C1O2 | 1.2993 | 1.287(3) | 1.282(5) |
| C1O3 | 1.3008 | 1.289(2) | 1.288(4) |
| Mean CO | 1.299(2) | 1.288(1) | 1.285(3) |