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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 | -95.549161 |
| Energy at 298.15K | -95.554842 |
| HF Energy | -95.208517 |
| Nuclear repulsion energy | 41.805588 |
| 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' | 3456 | 3456 | ||||
| 2 | A' | 3095 | 3095 | ||||
| 3 | A' | 2998 | 2998 | ||||
| 4 | A' | 1723 | 1723 | ||||
| 5 | A' | 1542 | 1542 | ||||
| 6 | A' | 1497 | 1497 | ||||
| 7 | A' | 1215 | 1215 | ||||
| 8 | A' | 1080 | 1080 | ||||
| 9 | A' | 915 | 915 | ||||
| 10 | A" | 3545 | 3545 | ||||
| 11 | A" | 3136 | 3136 | ||||
| 12 | A" | 1560 | 1560 | ||||
| 13 | A" | 1388 | 1388 | ||||
| 14 | A" | 992 | 992 | ||||
| 15 | A" | 335 | 335 |
| A | B | C |
|---|---|---|
| 3.39899 | 0.75477 | 0.72678 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.053 | 0.707 | 0.000 |
| N2 | 0.053 | -0.764 | 0.000 |
| H3 | -0.945 | 1.180 | 0.000 |
| H4 | 0.597 | 1.060 | 0.884 |
| H5 | 0.597 | 1.060 | -0.884 |
| H6 | -0.467 | -1.098 | -0.813 |
| H7 | -0.467 | -1.098 | 0.813 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4702 | 1.1046 | 1.0969 | 1.0969 | 2.0470 | 2.0470 | N2 | 1.4702 | 2.1851 | 2.0988 | 2.0988 | 1.0218 | 1.0218 | H3 | 1.1046 | 2.1851 | 1.7814 | 1.7814 | 2.4663 | 2.4663 | H4 | 1.0969 | 2.0988 | 1.7814 | 1.7688 | 2.9453 | 2.4078 | H5 | 1.0969 | 2.0988 | 1.7814 | 1.7688 | 2.4078 | 2.9453 | H6 | 2.0470 | 1.0218 | 2.4663 | 2.9453 | 2.4078 | 1.6266 | H7 | 2.0470 | 1.0218 | 2.4663 | 2.4078 | 2.9453 | 1.6266 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.130 | C1 | N2 | H7 | 109.130 | |
| N2 | C1 | H3 | 115.397 | N2 | C1 | H4 | 108.818 | |
| N2 | C1 | H5 | 108.818 | H3 | C1 | H4 | 108.032 | |
| H3 | C1 | H5 | 108.032 | H4 | C1 | H5 | 107.474 | |
| H6 | N2 | H7 | 105.487 |