| |
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 | -95.976904 |
| Energy at 298.15K | -95.983927 |
| HF Energy | -95.629763 |
| Nuclear repulsion energy | 46.953078 |
| 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 | 3119 | 2952 | 25.38 | |||
| 2 | A1 | 2537 | 2401 | 56.58 | |||
| 3 | A1 | 1385 | 1310 | 84.02 | |||
| 4 | A1 | 1167 | 1105 | 23.61 | |||
| 5 | A1 | 887 | 840 | 30.13 | |||
| 6 | A2 | 292 | 277 | 0.00 | |||
| 7 | E | 3219 | 3046 | 11.64 | |||
| 7 | E | 3219 | 3046 | 11.64 | |||
| 8 | E | 1991 | 1885 | 1846.58 | |||
| 8 | E | 1991 | 1885 | 1846.59 | |||
| 9 | E | 1534 | 1452 | 10.76 | |||
| 9 | E | 1534 | 1452 | 10.76 | |||
| 10 | E | 1260 | 1192 | 2.13 | |||
| 10 | E | 1260 | 1192 | 2.13 | |||
| 11 | E | 1005 | 951 | 421.04 | |||
| 11 | E | 1005 | 951 | 421.04 | |||
| 12 | E | 875 | 828 | 40.17 | |||
| 12 | E | 875 | 828 | 40.17 |
| A | B | C |
|---|---|---|
| 2.60264 | 0.66702 | 0.66702 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.797 |
| N2 | 0.000 | 0.000 | 0.710 |
| H3 | 0.000 | -1.038 | -1.134 |
| H4 | -0.899 | 0.519 | -1.134 |
| H5 | 0.899 | 0.519 | -1.134 |
| H6 | 0.000 | 1.032 | 1.072 |
| H7 | -0.894 | -0.516 | 1.072 |
| H8 | 0.894 | -0.516 | 1.072 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5064 | 1.0913 | 1.0913 | 1.0913 | 2.1348 | 2.1348 | 2.1348 | N2 | 1.5064 | 2.1161 | 2.1161 | 2.1161 | 1.0939 | 1.0939 | 1.0939 | H3 | 1.0913 | 2.1161 | 1.7973 | 1.7973 | 3.0253 | 2.4370 | 2.4370 | H4 | 1.0913 | 2.1161 | 1.7973 | 1.7973 | 2.4370 | 2.4370 | 3.0253 | H5 | 1.0913 | 2.1161 | 1.7973 | 1.7973 | 2.4370 | 3.0253 | 2.4370 | H6 | 2.1348 | 1.0939 | 3.0253 | 2.4370 | 2.4370 | 1.7879 | 1.7879 | H7 | 2.1348 | 1.0939 | 2.4370 | 2.4370 | 3.0253 | 1.7879 | 1.7879 | H8 | 2.1348 | 1.0939 | 2.4370 | 3.0253 | 2.4370 | 1.7879 | 1.7879 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.336 | C1 | N2 | H7 | 109.336 | |
| C1 | N2 | H8 | 109.336 | N2 | C1 | H3 | 108.027 | |
| N2 | C1 | H4 | 108.027 | N2 | C1 | H5 | 108.027 | |
| H3 | C1 | H4 | 110.876 | H3 | C1 | H5 | 110.876 | |
| H4 | C1 | H5 | 110.876 | H6 | N2 | H7 | 109.606 | |
| H6 | N2 | H8 | 109.606 | H7 | N2 | H8 | 109.606 |