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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -188.891946 |
| Energy at 298.15K | -188.899453 |
| HF Energy | -188.118509 |
| Nuclear repulsion energy | 122.610009 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3200 | 3050 | 0.09 | |||
| 2 | A1 | 3053 | 2910 | 12.37 | |||
| 3 | A1 | 1548 | 1475 | 4.52 | |||
| 4 | A1 | 1484 | 1414 | 0.41 | |||
| 5 | A1 | 1407 | 1341 | 17.08 | |||
| 6 | A1 | 1098 | 1046 | 3.61 | |||
| 7 | A1 | 898 | 855 | 0.19 | |||
| 8 | A1 | 384 | 366 | 0.74 | |||
| 9 | A2 | 3142 | 2994 | 0.00 | |||
| 10 | A2 | 1503 | 1432 | 0.00 | |||
| 11 | A2 | 1090 | 1039 | 0.00 | |||
| 12 | A2 | 465 | 443 | 0.00 | |||
| 13 | A2 | 88 | 84 | 0.00 | |||
| 14 | B1 | 3134 | 2986 | 20.47 | |||
| 15 | B1 | 1529 | 1457 | 24.78 | |||
| 16 | B1 | 949 | 905 | 5.97 | |||
| 17 | B1 | 240 | 228 | 0.41 | |||
| 18 | B2 | 3200 | 3049 | 21.10 | |||
| 19 | B2 | 3057 | 2913 | 1.16 | |||
| 20 | B2 | 1479 | 1409 | 13.98 | |||
| 21 | B2 | 1391 | 1325 | 0.48 | |||
| 22 | B2 | 1182 | 1127 | 8.21 | |||
| 23 | B2 | 986 | 940 | 6.85 | |||
| 24 | B2 | 619 | 590 | 0.20 |
| A | B | C |
|---|---|---|
| 0.54163 | 0.22979 | 0.17173 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.627 | 0.786 |
| N2 | 0.000 | -0.627 | 0.786 |
| C3 | 0.000 | 1.337 | -0.505 |
| C4 | 0.000 | -1.337 | -0.505 |
| H5 | 0.000 | 2.400 | -0.292 |
| H6 | 0.000 | -2.400 | -0.292 |
| H7 | 0.885 | 1.081 | -1.090 |
| H8 | -0.885 | 1.081 | -1.090 |
| H9 | -0.885 | -1.081 | -1.090 |
| H10 | 0.885 | -1.081 | -1.090 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2534 | 1.4731 | 2.3496 | 2.0753 | 3.2130 | 2.1238 | 2.1238 | 2.6873 | 2.6873 | N2 | 1.2534 | 2.3496 | 1.4731 | 3.2130 | 2.0753 | 2.6873 | 2.6873 | 2.1238 | 2.1238 | C3 | 1.4731 | 2.3496 | 2.6732 | 1.0845 | 3.7427 | 1.0917 | 1.0917 | 2.6407 | 2.6407 | C4 | 2.3496 | 1.4731 | 2.6732 | 3.7427 | 1.0845 | 2.6407 | 2.6407 | 1.0917 | 1.0917 | H5 | 2.0753 | 3.2130 | 1.0845 | 3.7427 | 4.8000 | 1.7776 | 1.7776 | 3.6797 | 3.6797 | H6 | 3.2130 | 2.0753 | 3.7427 | 1.0845 | 4.8000 | 3.6797 | 3.6797 | 1.7776 | 1.7776 | H7 | 2.1238 | 2.6873 | 1.0917 | 2.6407 | 1.7776 | 3.6797 | 1.7709 | 2.7952 | 2.1626 | H8 | 2.1238 | 2.6873 | 1.0917 | 2.6407 | 1.7776 | 3.6797 | 1.7709 | 2.1626 | 2.7952 | H9 | 2.6873 | 2.1238 | 2.6407 | 1.0917 | 3.6797 | 1.7776 | 2.7952 | 2.1626 | 1.7709 | H10 | 2.6873 | 2.1238 | 2.6407 | 1.0917 | 3.6797 | 1.7776 | 2.1626 | 2.7952 | 1.7709 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.810 | N1 | C3 | H5 | 107.506 | |
| N1 | C3 | H7 | 110.927 | N1 | C3 | H8 | 110.927 | |
| N2 | N1 | C3 | 118.810 | N2 | C4 | H6 | 107.506 | |
| N2 | C4 | H9 | 110.927 | N2 | C4 | H10 | 110.927 | |
| H5 | C3 | H7 | 109.536 | H5 | C3 | H8 | 109.536 | |
| H6 | C4 | H9 | 109.536 | H6 | C4 | H10 | 109.536 | |
| H7 | C3 | H8 | 108.395 | H9 | C4 | H10 | 108.395 |