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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 | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -95.828874 |
| Energy at 298.15K | -95.835833 |
| HF Energy | -95.594997 |
| Nuclear repulsion energy | 46.598975 |
| 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 | 3118 | 2924 | 24.23 | |||
| 2 | A1 | 2541 | 2383 | 71.12 | |||
| 3 | A1 | 1419 | 1330 | 75.09 | |||
| 4 | A1 | 1203 | 1128 | 46.08 | |||
| 5 | A1 | 836 | 784 | 7.57 | |||
| 6 | A2 | 276 | 258 | 0.00 | |||
| 7 | E | 3215 | 3015 | 12.78 | |||
| 7 | E | 3215 | 3015 | 12.78 | |||
| 8 | E | 1634 | 1533 | 3183.04 | |||
| 8 | E | 1634 | 1533 | 3183.04 | |||
| 9 | E | 1561 | 1463 | 55.26 | |||
| 9 | E | 1561 | 1463 | 55.26 | |||
| 10 | E | 1271 | 1192 | 14.12 | |||
| 10 | E | 1271 | 1192 | 14.12 | |||
| 11 | E | 1006 | 944 | 1148.10 | |||
| 11 | E | 1006 | 944 | 1148.10 | |||
| 12 | E | 811 | 760 | 1312.25 | |||
| 12 | E | 811 | 760 | 1312.25 |
| A | B | C |
|---|---|---|
| 2.61842 | 0.64793 | 0.64793 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.813 |
| N2 | 0.000 | 0.000 | 0.721 |
| H3 | 0.000 | -1.039 | -1.149 |
| H4 | -0.899 | 0.519 | -1.149 |
| H5 | 0.899 | 0.519 | -1.149 |
| H6 | 0.000 | 1.025 | 1.091 |
| H7 | -0.888 | -0.513 | 1.091 |
| H8 | 0.888 | -0.513 | 1.091 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5340 | 1.0915 | 1.0915 | 1.0915 | 2.1623 | 2.1623 | 2.1623 | N2 | 1.5340 | 2.1388 | 2.1388 | 2.1388 | 1.0897 | 1.0897 | 1.0897 | H3 | 1.0915 | 2.1388 | 1.7989 | 1.7989 | 3.0454 | 2.4659 | 2.4659 | H4 | 1.0915 | 2.1388 | 1.7989 | 1.7989 | 2.4659 | 2.4659 | 3.0454 | H5 | 1.0915 | 2.1388 | 1.7989 | 1.7989 | 2.4659 | 3.0454 | 2.4659 | H6 | 2.1623 | 1.0897 | 3.0454 | 2.4659 | 2.4659 | 1.7754 | 1.7754 | H7 | 2.1623 | 1.0897 | 2.4659 | 2.4659 | 3.0454 | 1.7754 | 1.7754 | H8 | 2.1623 | 1.0897 | 2.4659 | 3.0454 | 2.4659 | 1.7754 | 1.7754 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.843 | C1 | N2 | H7 | 109.843 | |
| C1 | N2 | H8 | 109.843 | N2 | C1 | H3 | 107.914 | |
| N2 | C1 | H4 | 107.914 | N2 | C1 | H5 | 107.914 | |
| H3 | C1 | H4 | 110.983 | H3 | C1 | H5 | 110.983 | |
| H4 | C1 | H5 | 110.983 | H6 | N2 | H7 | 109.097 | |
| H6 | N2 | H8 | 109.097 | H7 | N2 | H8 | 109.097 |