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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -187.452067 |
| Energy at 298.15K | |
| HF Energy | -187.033764 |
| Nuclear repulsion energy | 116.301324 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3575 | 3575 | 0.23 | |||
| 2 | A | 3473 | 3473 | 0.50 | |||
| 3 | A | 3165 | 3165 | 0.06 | |||
| 4 | A | 1762 | 1762 | 10.63 | |||
| 5 | A | 1738 | 1738 | 10.34 | |||
| 6 | A | 1379 | 1379 | 1.47 | |||
| 7 | A | 1300 | 1300 | 0.51 | |||
| 8 | A | 1044 | 1044 | 3.69 | |||
| 9 | A | 959 | 959 | 79.57 | |||
| 10 | A | 729 | 729 | 242.98 | |||
| 11 | A | 557 | 557 | 0.07 | |||
| 12 | A | 319 | 319 | 0.01 | |||
| 13 | A | 253 | 253 | 25.25 | |||
| 14 | B | 3575 | 3575 | 0.13 | |||
| 15 | B | 3471 | 3471 | 0.05 | |||
| 16 | B | 3168 | 3168 | 43.87 | |||
| 17 | B | 1755 | 1755 | 46.98 | |||
| 18 | B | 1434 | 1434 | 2.00 | |||
| 19 | B | 1175 | 1175 | 0.17 | |||
| 20 | B | 1156 | 1156 | 36.45 | |||
| 21 | B | 794 | 794 | 25.74 | |||
| 22 | B | 658 | 658 | 464.70 | |||
| 23 | B | 336 | 336 | 24.80 | |||
| 24 | B | 212 | 212 | 161.70 |
| A | B | C |
|---|---|---|
| 1.42036 | 0.12936 | 0.12033 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.318 | 0.591 | 0.034 |
| C2 | -0.318 | -0.591 | 0.034 |
| N3 | -0.318 | 1.872 | -0.098 |
| N4 | 0.318 | -1.872 | -0.098 |
| H5 | 1.407 | 0.635 | 0.038 |
| H6 | -1.407 | -0.635 | 0.038 |
| H7 | -1.334 | 1.819 | -0.157 |
| H8 | 1.334 | -1.819 | -0.157 |
| H9 | -0.018 | 2.557 | 0.595 |
| H10 | 0.018 | -2.557 | 0.595 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3433 | 1.4366 | 2.4674 | 1.0894 | 2.1168 | 2.0678 | 2.6231 | 2.0711 | 3.2117 | C2 | 1.3433 | 2.4674 | 1.4366 | 2.1168 | 1.0894 | 2.6231 | 2.0678 | 3.2117 | 2.0711 | N3 | 1.4366 | 2.4674 | 3.7986 | 2.1274 | 2.7369 | 1.0192 | 4.0453 | 1.0187 | 4.4956 | N4 | 2.4674 | 1.4366 | 3.7986 | 2.7369 | 2.1274 | 4.0453 | 1.0192 | 4.4956 | 1.0187 | H5 | 1.0894 | 2.1168 | 2.1274 | 2.7369 | 3.0872 | 2.9926 | 2.4631 | 2.4561 | 3.5251 | H6 | 2.1168 | 1.0894 | 2.7369 | 2.1274 | 3.0872 | 2.4631 | 2.9926 | 3.5251 | 2.4561 | H7 | 2.0678 | 2.6231 | 1.0192 | 4.0453 | 2.9926 | 2.4631 | 4.5125 | 1.6857 | 4.6415 | H8 | 2.6231 | 2.0678 | 4.0453 | 1.0192 | 2.4631 | 2.9926 | 4.5125 | 4.6415 | 1.6857 | H9 | 2.0711 | 3.2117 | 1.0187 | 4.4956 | 2.4561 | 3.5251 | 1.6857 | 4.6415 | 5.1137 | H10 | 3.2117 | 2.0711 | 4.4956 | 1.0187 | 3.5251 | 2.4561 | 4.6415 | 1.6857 | 5.1137 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.108 | C1 | C2 | H6 | 120.586 | |
| C1 | N3 | H7 | 113.622 | C1 | N3 | H9 | 113.947 | |
| C2 | C1 | N3 | 125.108 | C2 | C1 | H5 | 120.586 | |
| C2 | N4 | H8 | 113.622 | C2 | N4 | H10 | 113.947 | |
| N3 | C1 | H5 | 114.046 | N4 | C2 | H6 | 114.046 | |
| H7 | N3 | H9 | 111.616 | H8 | N4 | H10 | 111.616 |