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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 | -188.645293 |
| Energy at 298.15K | |
| HF Energy | -188.087568 |
| Nuclear repulsion energy | 123.004169 |
| 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 | 3256 | 3013 | 2.39 | |||
| 2 | A1 | 3130 | 2896 | 17.26 | |||
| 3 | A1 | 1796 | 1662 | 10.19 | |||
| 4 | A1 | 1555 | 1439 | 0.25 | |||
| 5 | A1 | 1499 | 1387 | 18.98 | |||
| 6 | A1 | 1162 | 1075 | 3.37 | |||
| 7 | A1 | 948 | 877 | 1.88 | |||
| 8 | A1 | 391 | 362 | 0.51 | |||
| 9 | A2 | 3200 | 2961 | 0.00 | |||
| 10 | A2 | 1562 | 1445 | 0.00 | |||
| 11 | A2 | 1149 | 1063 | 0.00 | |||
| 12 | A2 | 490 | 454 | 0.00 | |||
| 13 | A2 | 118i | 110i | 0.00 | |||
| 14 | B1 | 3201 | 2962 | 43.75 | |||
| 15 | B1 | 1588 | 1470 | 26.80 | |||
| 16 | B1 | 1016 | 941 | 4.40 | |||
| 17 | B1 | 224 | 207 | 0.58 | |||
| 18 | B2 | 3254 | 3011 | 35.52 | |||
| 19 | B2 | 3125 | 2891 | 4.27 | |||
| 20 | B2 | 1542 | 1427 | 17.19 | |||
| 21 | B2 | 1479 | 1369 | 2.44 | |||
| 22 | B2 | 1242 | 1149 | 18.98 | |||
| 23 | B2 | 1046 | 968 | 6.31 | |||
| 24 | B2 | 652 | 604 | 0.88 |
| A | B | C |
|---|---|---|
| 0.55322 | 0.22738 | 0.17149 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.614 | -0.775 |
| N2 | 0.000 | -0.614 | -0.775 |
| C3 | 0.000 | 1.349 | 0.498 |
| C4 | 0.000 | -1.349 | 0.498 |
| H5 | 0.000 | 2.406 | 0.258 |
| H6 | 0.000 | -2.406 | 0.258 |
| H7 | -0.885 | 1.119 | 1.091 |
| H8 | 0.885 | 1.119 | 1.091 |
| H9 | 0.885 | -1.119 | 1.091 |
| H10 | -0.885 | -1.119 | 1.091 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2284 | 1.4704 | 2.3404 | 2.0683 | 3.1919 | 2.1261 | 2.1261 | 2.6962 | 2.6962 | N2 | 1.2284 | 2.3404 | 1.4704 | 3.1919 | 2.0683 | 2.6962 | 2.6962 | 2.1261 | 2.1261 | C3 | 1.4704 | 2.3404 | 2.6989 | 1.0831 | 3.7629 | 1.0896 | 1.0896 | 2.6883 | 2.6883 | C4 | 2.3404 | 1.4704 | 2.6989 | 3.7629 | 1.0831 | 2.6883 | 2.6883 | 1.0896 | 1.0896 | H5 | 2.0683 | 3.1919 | 1.0831 | 3.7629 | 4.8115 | 1.7697 | 1.7697 | 3.7282 | 3.7282 | H6 | 3.1919 | 2.0683 | 3.7629 | 1.0831 | 4.8115 | 3.7282 | 3.7282 | 1.7697 | 1.7697 | H7 | 2.1261 | 2.6962 | 1.0896 | 2.6883 | 1.7697 | 3.7282 | 1.7692 | 2.8528 | 2.2379 | H8 | 2.1261 | 2.6962 | 1.0896 | 2.6883 | 1.7697 | 3.7282 | 1.7692 | 2.2379 | 2.8528 | H9 | 2.6962 | 2.1261 | 2.6883 | 1.0896 | 3.7282 | 1.7697 | 2.8528 | 2.2379 | 1.7692 | H10 | 2.6962 | 2.1261 | 2.6883 | 1.0896 | 3.7282 | 1.7697 | 2.2379 | 2.8528 | 1.7692 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 120.003 | N1 | C3 | H5 | 107.216 | |
| N1 | C3 | H7 | 111.434 | N1 | C3 | H8 | 111.434 | |
| N2 | N1 | C3 | 120.003 | N2 | C4 | H6 | 107.216 | |
| N2 | C4 | H9 | 111.434 | N2 | C4 | H10 | 111.434 | |
| H5 | C3 | H7 | 109.072 | H5 | C3 | H8 | 109.072 | |
| H6 | C4 | H9 | 109.072 | H6 | C4 | H10 | 109.072 | |
| H7 | C3 | H8 | 108.561 | H9 | C4 | H10 | 108.561 |