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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 | -95.348069 |
| Energy at 298.15K | |
| HF Energy | -95.092084 |
| Nuclear repulsion energy | 45.563637 |
| 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 | 3070 | 2976 | 14.67 | |||
| 2 | A1 | 2172 | 2105 | 126.69 | |||
| 3 | A1 | 1345 | 1303 | 109.67 | |||
| 4 | A1 | 1033 | 1001 | 0.10 | |||
| 5 | A1 | 631 | 612 | 9.93 | |||
| 6 | A2 | 257 | 249 | 0.00 | |||
| 7 | E | 3163 | 3065 | 13.78 | |||
| 7 | E | 3163 | 3065 | 13.78 | |||
| 8 | E | 1554 | 1506 | 0.63 | |||
| 8 | E | 1554 | 1506 | 0.63 | |||
| 9 | E | 1259 | 1220 | 378.60 | |||
| 9 | E | 1259 | 1220 | 378.60 | |||
| 10 | E | 1156 | 1120 | 12.65 | |||
| 10 | E | 1156 | 1120 | 12.65 | |||
| 11 | E | 828 | 803 | 7.88 | |||
| 11 | E | 828 | 803 | 7.88 | |||
| 12 | E | 1994i | 1933i | 9713.36 | |||
| 12 | E | 1994i | 1933i | 9713.36 |
| A | B | C |
|---|---|---|
| 2.46254 | 0.62227 | 0.62227 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.833 |
| N2 | 0.000 | 0.000 | 0.744 |
| H3 | 0.000 | -1.045 | -1.154 |
| H4 | -0.905 | 0.522 | -1.154 |
| H5 | 0.905 | 0.522 | -1.154 |
| H6 | 0.000 | 1.083 | 1.086 |
| H7 | -0.938 | -0.541 | 1.086 |
| H8 | 0.938 | -0.541 | 1.086 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5768 | 1.0931 | 1.0931 | 1.0931 | 2.2037 | 2.2037 | 2.2037 | N2 | 1.5768 | 2.1665 | 2.1665 | 2.1665 | 1.1357 | 1.1357 | 1.1357 | H3 | 1.0931 | 2.1665 | 1.8098 | 1.8098 | 3.0897 | 2.4804 | 2.4804 | H4 | 1.0931 | 2.1665 | 1.8098 | 1.8098 | 2.4804 | 2.4804 | 3.0897 | H5 | 1.0931 | 2.1665 | 1.8098 | 1.8098 | 2.4804 | 3.0897 | 2.4804 | H6 | 2.2037 | 1.1357 | 3.0897 | 2.4804 | 2.4804 | 1.8754 | 1.8754 | H7 | 2.2037 | 1.1357 | 2.4804 | 2.4804 | 3.0897 | 1.8754 | 1.8754 | H8 | 2.2037 | 1.1357 | 2.4804 | 3.0897 | 2.4804 | 1.8754 | 1.8754 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 107.555 | C1 | N2 | H7 | 107.555 | |
| C1 | N2 | H8 | 107.555 | N2 | C1 | H3 | 107.083 | |
| N2 | C1 | H4 | 107.083 | N2 | C1 | H5 | 107.083 | |
| H3 | C1 | H4 | 111.750 | H3 | C1 | H5 | 111.750 | |
| H4 | C1 | H5 | 111.750 | H6 | N2 | H7 | 111.317 | |
| H6 | N2 | H8 | 111.317 | H7 | N2 | H8 | 111.317 |