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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 | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -96.096730 |
| Energy at 298.15K | -96.103888 |
| HF Energy | -95.698564 |
| Nuclear repulsion energy | 47.341672 |
| 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 | 3087 | 2946 | 51.12 | |||
| 2 | A1 | 2829 | 2699 | 26.04 | |||
| 3 | A1 | 1395 | 1331 | 72.54 | |||
| 4 | A1 | 1289 | 1229 | 185.33 | |||
| 5 | A1 | 937 | 894 | 46.30 | |||
| 6 | A2 | 308 | 294 | 0.00 | |||
| 7 | E | 3187 | 3040 | 3.59 | |||
| 7 | E | 3187 | 3040 | 3.59 | |||
| 8 | E | 2355 | 2247 | 5429.46 | |||
| 8 | E | 2355 | 2247 | 5429.48 | |||
| 9 | E | 1505 | 1436 | 2.40 | |||
| 9 | E | 1505 | 1436 | 2.40 | |||
| 10 | E | 1392 | 1328 | 0.04 | |||
| 10 | E | 1392 | 1328 | 0.04 | |||
| 11 | E | 1229 | 1172 | 94.06 | |||
| 11 | E | 1229 | 1172 | 94.06 | |||
| 12 | E | 876 | 835 | 138.94 | |||
| 12 | E | 876 | 835 | 138.94 |
| A | B | C |
|---|---|---|
| 2.69533 | 0.67009 | 0.67009 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.798 |
| N2 | 0.000 | 0.000 | 0.706 |
| H3 | 0.000 | -1.039 | -1.132 |
| H4 | -0.900 | 0.519 | -1.132 |
| H5 | 0.900 | 0.519 | -1.132 |
| H6 | 0.000 | 0.995 | 1.080 |
| H7 | -0.861 | -0.497 | 1.080 |
| H8 | 0.861 | -0.497 | 1.080 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5044 | 1.0912 | 1.0912 | 1.0912 | 2.1253 | 2.1253 | 2.1253 | N2 | 1.5044 | 2.1115 | 2.1115 | 2.1115 | 1.0626 | 1.0626 | 1.0626 | H3 | 1.0912 | 2.1115 | 1.7993 | 1.7993 | 3.0047 | 2.4348 | 2.4348 | H4 | 1.0912 | 2.1115 | 1.7993 | 1.7993 | 2.4348 | 2.4348 | 3.0047 | H5 | 1.0912 | 2.1115 | 1.7993 | 1.7993 | 2.4348 | 3.0047 | 2.4348 | H6 | 2.1253 | 1.0626 | 3.0047 | 2.4348 | 2.4348 | 1.7229 | 1.7229 | H7 | 2.1253 | 1.0626 | 2.4348 | 2.4348 | 3.0047 | 1.7229 | 1.7229 | H8 | 2.1253 | 1.0626 | 2.4348 | 3.0047 | 2.4348 | 1.7229 | 1.7229 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.590 | C1 | N2 | H7 | 110.590 | |
| C1 | N2 | H8 | 110.590 | N2 | C1 | H3 | 107.819 | |
| N2 | C1 | H4 | 107.819 | N2 | C1 | H5 | 107.819 | |
| H3 | C1 | H4 | 111.072 | H3 | C1 | H5 | 111.072 | |
| H4 | C1 | H5 | 111.072 | H6 | N2 | H7 | 108.329 | |
| H6 | N2 | H8 | 108.329 | H7 | N2 | H8 | 108.329 |