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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 | -96.009540 |
| Energy at 298.15K | -96.016586 |
| HF Energy | -95.645084 |
| Nuclear repulsion energy | 47.224080 |
| 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 | 3166 | 2959 | 34.46 | |||
| 2 | A1 | 2628 | 2456 | 69.52 | |||
| 3 | A1 | 1368 | 1279 | 98.81 | |||
| 4 | A1 | 1153 | 1078 | 29.67 | |||
| 5 | A1 | 868 | 811 | 28.54 | |||
| 6 | A2 | 304 | 284 | 0.00 | |||
| 7 | E | 3285 | 3070 | 13.19 | |||
| 7 | E | 3285 | 3070 | 13.19 | |||
| 8 | E | 2238 | 2091 | 1297.74 | |||
| 8 | E | 2238 | 2091 | 1297.74 | |||
| 9 | E | 1545 | 1444 | 7.94 | |||
| 9 | E | 1545 | 1444 | 7.94 | |||
| 10 | E | 1251 | 1169 | 4.43 | |||
| 10 | E | 1251 | 1169 | 4.43 | |||
| 11 | E | 1031 | 963 | 226.46 | |||
| 11 | E | 1031 | 963 | 226.46 | |||
| 12 | E | 871 | 813 | 12.88 | |||
| 12 | E | 871 | 813 | 12.88 |
| A | B | C |
|---|---|---|
| 2.63608 | 0.67295 | 0.67295 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.795 |
| N2 | 0.000 | 0.000 | 0.709 |
| H3 | 0.000 | -1.032 | -1.125 |
| H4 | -0.894 | 0.516 | -1.125 |
| H5 | 0.894 | 0.516 | -1.125 |
| H6 | 0.000 | 1.025 | 1.061 |
| H7 | -0.887 | -0.512 | 1.061 |
| H8 | 0.887 | -0.512 | 1.061 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5040 | 1.0836 | 1.0836 | 1.0836 | 2.1202 | 2.1202 | 2.1202 | N2 | 1.5040 | 2.1043 | 2.1043 | 2.1043 | 1.0834 | 1.0834 | 1.0834 | H3 | 1.0836 | 2.1043 | 1.7878 | 1.7878 | 3.0015 | 2.4159 | 2.4159 | H4 | 1.0836 | 2.1043 | 1.7878 | 1.7878 | 2.4159 | 2.4159 | 3.0015 | H5 | 1.0836 | 2.1043 | 1.7878 | 1.7878 | 2.4159 | 3.0015 | 2.4159 | H6 | 2.1202 | 1.0834 | 3.0015 | 2.4159 | 2.4159 | 1.7746 | 1.7746 | H7 | 2.1202 | 1.0834 | 2.4159 | 2.4159 | 3.0015 | 1.7746 | 1.7746 | H8 | 2.1202 | 1.0834 | 2.4159 | 3.0015 | 2.4159 | 1.7746 | 1.7746 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 108.974 | C1 | N2 | H7 | 108.974 | |
| C1 | N2 | H8 | 108.974 | N2 | C1 | H3 | 107.720 | |
| N2 | C1 | H4 | 107.720 | N2 | C1 | H5 | 107.720 | |
| H3 | C1 | H4 | 111.165 | H3 | C1 | H5 | 111.165 | |
| H4 | C1 | H5 | 111.165 | H6 | N2 | H7 | 109.964 | |
| H6 | N2 | H8 | 109.964 | H7 | N2 | H8 | 109.964 |