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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 | -188.711188 |
| Energy at 298.15K | -188.718497 |
| HF Energy | -188.044249 |
| Nuclear repulsion energy | 121.372576 |
| 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 | 3184 | 3061 | ||||
| 2 | A1 | 3047 | 2930 | ||||
| 3 | A1 | 1575 | 1514 | ||||
| 4 | A1 | 1512 | 1454 | ||||
| 5 | A1 | 1443 | 1387 | ||||
| 6 | A1 | 1112 | 1069 | ||||
| 7 | A1 | 882 | 848 | ||||
| 8 | A1 | 382 | 368 | ||||
| 9 | A2 | 3126 | 3006 | ||||
| 10 | A2 | 1524 | 1466 | ||||
| 11 | A2 | 1099 | 1057 | ||||
| 12 | A2 | 465 | 447 | ||||
| 13 | A2 | 14 | 13 | ||||
| 14 | B1 | 3123 | 3003 | ||||
| 15 | B1 | 1553 | 1493 | ||||
| 16 | B1 | 968 | 931 | ||||
| 17 | B1 | 224 | 215 | ||||
| 18 | B2 | 3183 | 3060 | ||||
| 19 | B2 | 3046 | 2929 | ||||
| 20 | B2 | 1505 | 1447 | ||||
| 21 | B2 | 1424 | 1370 | ||||
| 22 | B2 | 1197 | 1151 | ||||
| 23 | B2 | 971 | 934 | ||||
| 24 | B2 | 617 | 593 |
| A | B | C |
|---|---|---|
| 0.53621 | 0.22286 | 0.16747 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.631 | -0.789 |
| N2 | 0.000 | -0.631 | -0.789 |
| C3 | 0.000 | 1.360 | 0.507 |
| C4 | 0.000 | -1.360 | 0.507 |
| H5 | 0.000 | 2.427 | 0.275 |
| H6 | 0.000 | -2.427 | 0.275 |
| H7 | -0.892 | 1.116 | 1.101 |
| H8 | 0.892 | 1.116 | 1.101 |
| H9 | 0.892 | -1.116 | 1.101 |
| H10 | -0.892 | -1.116 | 1.101 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2627 | 1.4869 | 2.3759 | 2.0873 | 3.2384 | 2.1453 | 2.1453 | 2.7241 | 2.7241 | N2 | 1.2627 | 2.3759 | 1.4869 | 3.2384 | 2.0873 | 2.7241 | 2.7241 | 2.1453 | 2.1453 | C3 | 1.4869 | 2.3759 | 2.7194 | 1.0926 | 3.7941 | 1.0991 | 1.0991 | 2.6977 | 2.6977 | C4 | 2.3759 | 1.4869 | 2.7194 | 3.7941 | 1.0926 | 2.6977 | 2.6977 | 1.0991 | 1.0991 | H5 | 2.0873 | 3.2384 | 1.0926 | 3.7941 | 4.8546 | 1.7883 | 1.7883 | 3.7461 | 3.7461 | H6 | 3.2384 | 2.0873 | 3.7941 | 1.0926 | 4.8546 | 3.7461 | 3.7461 | 1.7883 | 1.7883 | H7 | 2.1453 | 2.7241 | 1.0991 | 2.6977 | 1.7883 | 3.7461 | 1.7847 | 2.8579 | 2.2320 | H8 | 2.1453 | 2.7241 | 1.0991 | 2.6977 | 1.7883 | 3.7461 | 1.7847 | 2.2320 | 2.8579 | H9 | 2.7241 | 2.1453 | 2.6977 | 1.0991 | 3.7461 | 1.7883 | 2.8579 | 2.2320 | 1.7847 | H10 | 2.7241 | 2.1453 | 2.6977 | 1.0991 | 3.7461 | 1.7883 | 2.2320 | 2.8579 | 1.7847 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.331 | N1 | C3 | H5 | 107.045 | |
| N1 | C3 | H7 | 111.232 | N1 | C3 | H8 | 111.232 | |
| N2 | N1 | C3 | 119.331 | N2 | C4 | H6 | 107.045 | |
| N2 | C4 | H9 | 111.232 | N2 | C4 | H10 | 111.232 | |
| H5 | C3 | H7 | 109.363 | H5 | C3 | H8 | 109.363 | |
| H6 | C4 | H9 | 109.363 | H6 | C4 | H10 | 109.363 | |
| H7 | C3 | H8 | 108.572 | H9 | C4 | H10 | 108.572 |