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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 | -188.778888 |
| Energy at 298.15K | |
| HF Energy | -188.084547 |
| Nuclear repulsion energy | 122.125320 |
| 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 | 3217 | 3047 | 1.36 | |||
| 2 | A1 | 3069 | 2907 | 12.90 | |||
| 3 | A1 | 1580 | 1496 | 4.86 | |||
| 4 | A1 | 1507 | 1427 | 0.44 | |||
| 5 | A1 | 1444 | 1368 | 30.86 | |||
| 6 | A1 | 1116 | 1057 | 5.00 | |||
| 7 | A1 | 902 | 854 | 0.23 | |||
| 8 | A1 | 384 | 364 | 0.70 | |||
| 9 | A2 | 3156 | 2989 | 0.00 | |||
| 10 | A2 | 1519 | 1439 | 0.00 | |||
| 11 | A2 | 1096 | 1038 | 0.00 | |||
| 12 | A2 | 467 | 442 | 0.00 | |||
| 13 | A2 | 131i | 124i | 0.00 | |||
| 14 | B1 | 3152 | 2985 | 31.42 | |||
| 15 | B1 | 1548 | 1466 | 30.16 | |||
| 16 | B1 | 969 | 918 | 3.20 | |||
| 17 | B1 | 229 | 217 | 0.31 | |||
| 18 | B2 | 3216 | 3046 | 24.25 | |||
| 19 | B2 | 3069 | 2907 | 1.79 | |||
| 20 | B2 | 1501 | 1421 | 21.35 | |||
| 21 | B2 | 1429 | 1353 | 0.05 | |||
| 22 | B2 | 1198 | 1135 | 8.36 | |||
| 23 | B2 | 993 | 941 | 11.20 | |||
| 24 | B2 | 621 | 588 | 0.36 |
| A | B | C |
|---|---|---|
| 0.54287 | 0.22577 | 0.16966 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.627 | -0.784 |
| N2 | 0.000 | -0.627 | -0.784 |
| C3 | 0.000 | 1.351 | 0.504 |
| C4 | 0.000 | -1.351 | 0.504 |
| H5 | 0.000 | 2.413 | 0.272 |
| H6 | 0.000 | -2.413 | 0.272 |
| H7 | -0.888 | 1.109 | 1.096 |
| H8 | 0.888 | 1.109 | 1.096 |
| H9 | 0.888 | -1.109 | 1.096 |
| H10 | -0.888 | -1.109 | 1.096 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2546 | 1.4768 | 2.3600 | 2.0743 | 3.2181 | 2.1338 | 2.1338 | 2.7085 | 2.7085 | N2 | 1.2546 | 2.3600 | 1.4768 | 3.2181 | 2.0743 | 2.7085 | 2.7085 | 2.1338 | 2.1338 | C3 | 1.4768 | 2.3600 | 2.7011 | 1.0870 | 3.7702 | 1.0942 | 1.0942 | 2.6812 | 2.6812 | C4 | 2.3600 | 1.4768 | 2.7011 | 3.7702 | 1.0870 | 2.6812 | 2.6812 | 1.0942 | 1.0942 | H5 | 2.0743 | 3.2181 | 1.0870 | 3.7702 | 4.8252 | 1.7793 | 1.7793 | 3.7240 | 3.7240 | H6 | 3.2181 | 2.0743 | 3.7702 | 1.0870 | 4.8252 | 3.7240 | 3.7240 | 1.7793 | 1.7793 | H7 | 2.1338 | 2.7085 | 1.0942 | 2.6812 | 1.7793 | 3.7240 | 1.7762 | 2.8416 | 2.2181 | H8 | 2.1338 | 2.7085 | 1.0942 | 2.6812 | 1.7793 | 3.7240 | 1.7762 | 2.2181 | 2.8416 | H9 | 2.7085 | 2.1338 | 2.6812 | 1.0942 | 3.7240 | 1.7793 | 2.8416 | 2.2181 | 1.7762 | H10 | 2.7085 | 2.1338 | 2.6812 | 1.0942 | 3.7240 | 1.7793 | 2.2181 | 2.8416 | 1.7762 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.323 | N1 | C3 | H5 | 107.029 | |
| N1 | C3 | H7 | 111.317 | N1 | C3 | H8 | 111.317 | |
| N2 | N1 | C3 | 119.323 | N2 | C4 | H6 | 107.029 | |
| N2 | C4 | H9 | 111.317 | N2 | C4 | H10 | 111.317 | |
| H5 | C3 | H7 | 109.318 | H5 | C3 | H8 | 109.318 | |
| H6 | C4 | H9 | 109.318 | H6 | C4 | H10 | 109.318 | |
| H7 | C3 | H8 | 108.506 | H9 | C4 | H10 | 108.506 |