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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -133.566228 |
| Energy at 298.15K | -133.571793 |
| HF Energy | -133.072582 |
| Nuclear repulsion energy | 72.177169 |
| 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' | 3278 | 3054 | 25.54 | |||
| 2 | A' | 3193 | 2975 | 27.02 | |||
| 3 | A' | 3128 | 2914 | 48.51 | |||
| 4 | A' | 3091 | 2879 | 48.68 | |||
| 5 | A' | 1785 | 1662 | 16.18 | |||
| 6 | A' | 1569 | 1462 | 19.01 | |||
| 7 | A' | 1537 | 1432 | 0.50 | |||
| 8 | A' | 1499 | 1396 | 1.09 | |||
| 9 | A' | 1288 | 1200 | 13.39 | |||
| 10 | A' | 1160 | 1081 | 0.68 | |||
| 11 | A' | 1006 | 937 | 11.24 | |||
| 12 | A' | 504 | 470 | 4.05 | |||
| 13 | A" | 3219 | 2999 | 15.90 | |||
| 14 | A" | 1535 | 1430 | 4.59 | |||
| 15 | A" | 1173 | 1093 | 2.19 | |||
| 16 | A" | 1080 | 1006 | 23.12 | |||
| 17 | A" | 712 | 663 | 0.34 | |||
| 18 | A" | 214 | 199 | 8.59 |
| A | B | C |
|---|---|---|
| 1.75360 | 0.35767 | 0.31424 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.070 | -0.410 | 0.000 |
| N2 | 0.000 | 0.558 | 0.000 |
| C3 | 1.183 | 0.108 | 0.000 |
| H4 | -0.731 | -1.452 | 0.000 |
| H5 | -1.694 | -0.246 | 0.875 |
| H6 | -1.694 | -0.246 | -0.875 |
| H7 | 1.426 | -0.957 | 0.000 |
| H8 | 2.014 | 0.801 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4425 | 2.3117 | 1.0961 | 1.0867 | 1.0867 | 2.5548 | 3.3130 | N2 | 1.4425 | 1.2656 | 2.1387 | 2.0687 | 2.0687 | 2.0799 | 2.0286 | C3 | 2.3117 | 1.2656 | 2.4695 | 3.0276 | 3.0276 | 1.0923 | 1.0818 | H4 | 1.0961 | 2.1387 | 2.4695 | 1.7741 | 1.7741 | 2.2128 | 3.5513 | H5 | 1.0867 | 2.0687 | 3.0276 | 1.7741 | 1.7491 | 3.3168 | 3.9507 | H6 | 1.0867 | 2.0687 | 3.0276 | 1.7741 | 1.7491 | 3.3168 | 3.9507 | H7 | 2.5548 | 2.0799 | 1.0923 | 2.2128 | 3.3168 | 3.3168 | 1.8536 | H8 | 3.3130 | 2.0286 | 1.0818 | 3.5513 | 3.9507 | 3.9507 | 1.8536 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 117.073 | N2 | C1 | H4 | 114.114 | |
| N2 | C1 | H5 | 108.938 | N2 | C1 | H6 | 108.938 | |
| N2 | C3 | H7 | 123.636 | N2 | C3 | H8 | 119.374 | |
| H4 | C1 | H5 | 108.730 | H4 | C1 | H6 | 108.730 | |
| H5 | C1 | H6 | 107.168 | H7 | C3 | H8 | 116.990 |