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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -95.700090 |
| Energy at 298.15K | |
| HF Energy | -95.256904 |
| Nuclear repulsion energy | 41.973974 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3507 | 3507 | ||||
| 2 | A' | 3083 | 3083 | ||||
| 3 | A' | 3000 | 3000 | ||||
| 4 | A' | 1666 | 1666 | ||||
| 5 | A' | 1507 | 1507 | ||||
| 6 | A' | 1463 | 1463 | ||||
| 7 | A' | 1186 | 1186 | ||||
| 8 | A' | 1066 | 1066 | ||||
| 9 | A' | 868 | 868 | ||||
| 10 | A" | 3588 | 3588 | ||||
| 11 | A" | 3119 | 3119 | ||||
| 12 | A" | 1527 | 1527 | ||||
| 13 | A" | 1357 | 1357 | ||||
| 14 | A" | 977 | 977 | ||||
| 15 | A" | 296 | 296 |
| A | B | C |
|---|---|---|
| 3.45183 | 0.75777 | 0.72956 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.707 | 0.000 |
| N2 | 0.052 | -0.762 | 0.000 |
| H3 | -0.943 | 1.169 | 0.000 |
| H4 | 0.591 | 1.063 | 0.879 |
| H5 | 0.591 | 1.063 | -0.879 |
| H6 | -0.457 | -1.101 | -0.808 |
| H7 | -0.457 | -1.101 | 0.808 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4682 | 1.0968 | 1.0907 | 1.0907 | 2.0440 | 2.0440 | N2 | 1.4682 | 2.1715 | 2.0954 | 2.0954 | 1.0130 | 1.0130 | H3 | 1.0968 | 2.1715 | 1.7708 | 1.7708 | 2.4574 | 2.4574 | H4 | 1.0907 | 2.0954 | 1.7708 | 1.7580 | 2.9364 | 2.4047 | H5 | 1.0907 | 2.0954 | 1.7708 | 1.7580 | 2.4047 | 2.9364 | H6 | 2.0440 | 1.0130 | 2.4574 | 2.9364 | 2.4047 | 1.6152 | H7 | 2.0440 | 1.0130 | 2.4574 | 2.4047 | 2.9364 | 1.6152 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.564 | C1 | N2 | H7 | 109.564 | |
| N2 | C1 | H3 | 114.912 | N2 | C1 | H4 | 109.046 | |
| N2 | C1 | H5 | 109.046 | H3 | C1 | H4 | 108.094 | |
| H3 | C1 | H5 | 108.094 | H4 | C1 | H5 | 107.394 | |
| H6 | N2 | H7 | 105.736 |