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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -188.945331 |
| Energy at 298.15K | -188.952742 |
| HF Energy | -188.114845 |
| Nuclear repulsion energy | 122.131764 |
| 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 | 3161 | 3064 | ||||
| 2 | A1 | 3025 | 2932 | ||||
| 3 | A1 | 1545 | 1497 | ||||
| 4 | A1 | 1474 | 1429 | ||||
| 5 | A1 | 1400 | 1357 | ||||
| 6 | A1 | 1090 | 1057 | ||||
| 7 | A1 | 877 | 850 | ||||
| 8 | A1 | 379 | 367 | ||||
| 9 | A2 | 3104 | 3008 | ||||
| 10 | A2 | 1490 | 1445 | ||||
| 11 | A2 | 1079 | 1045 | ||||
| 12 | A2 | 461 | 446 | ||||
| 13 | A2 | 61 | 59 | ||||
| 14 | B1 | 3099 | 3003 | ||||
| 15 | B1 | 1516 | 1469 | ||||
| 16 | B1 | 944 | 914 | ||||
| 17 | B1 | 231 | 224 | ||||
| 18 | B2 | 3160 | 3062 | ||||
| 19 | B2 | 3026 | 2932 | ||||
| 20 | B2 | 1466 | 1421 | ||||
| 21 | B2 | 1381 | 1338 | ||||
| 22 | B2 | 1174 | 1138 | ||||
| 23 | B2 | 963 | 933 | ||||
| 24 | B2 | 611 | 592 |
| A | B | C |
|---|---|---|
| 0.53551 | 0.22819 | 0.17026 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.627 | 0.791 |
| N2 | 0.000 | -0.627 | 0.791 |
| C3 | 0.000 | 1.342 | -0.508 |
| C4 | 0.000 | -1.342 | -0.508 |
| H5 | 0.000 | 2.407 | -0.294 |
| H6 | 0.000 | -2.407 | -0.294 |
| H7 | 0.887 | 1.088 | -1.096 |
| H8 | -0.887 | 1.088 | -1.096 |
| H9 | -0.887 | -1.088 | -1.096 |
| H10 | 0.887 | -1.088 | -1.096 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2547 | 1.4826 | 2.3592 | 2.0847 | 3.2229 | 2.1351 | 2.1351 | 2.7000 | 2.7000 | N2 | 1.2547 | 2.3592 | 1.4826 | 3.2229 | 2.0847 | 2.7000 | 2.7000 | 2.1351 | 2.1351 | C3 | 1.4826 | 2.3592 | 2.6840 | 1.0867 | 3.7556 | 1.0937 | 1.0937 | 2.6531 | 2.6531 | C4 | 2.3592 | 1.4826 | 2.6840 | 3.7556 | 1.0867 | 2.6531 | 2.6531 | 1.0937 | 1.0937 | H5 | 2.0847 | 3.2229 | 1.0867 | 3.7556 | 4.8149 | 1.7802 | 1.7802 | 3.6947 | 3.6947 | H6 | 3.2229 | 2.0847 | 3.7556 | 1.0867 | 4.8149 | 3.6947 | 3.6947 | 1.7802 | 1.7802 | H7 | 2.1351 | 2.7000 | 1.0937 | 2.6531 | 1.7802 | 3.6947 | 1.7740 | 2.8082 | 2.1769 | H8 | 2.1351 | 2.7000 | 1.0937 | 2.6531 | 1.7802 | 3.6947 | 1.7740 | 2.1769 | 2.8082 | H9 | 2.7000 | 2.1351 | 2.6531 | 1.0937 | 3.6947 | 1.7802 | 2.8082 | 2.1769 | 1.7740 | H10 | 2.7000 | 2.1351 | 2.6531 | 1.0937 | 3.6947 | 1.7802 | 2.1769 | 2.8082 | 1.7740 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.817 | N1 | C3 | H5 | 107.461 | |
| N1 | C3 | H7 | 111.032 | N1 | C3 | H8 | 111.032 | |
| N2 | N1 | C3 | 118.817 | N2 | C4 | H6 | 107.461 | |
| N2 | C4 | H9 | 111.032 | N2 | C4 | H10 | 111.032 | |
| H5 | C3 | H7 | 109.456 | H5 | C3 | H8 | 109.456 | |
| H6 | C4 | H9 | 109.456 | H6 | C4 | H10 | 109.456 | |
| H7 | C3 | H8 | 108.385 | H9 | C4 | H10 | 108.385 |