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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 | -133.700936 |
| Energy at 298.15K | -133.706495 |
| HF Energy | -133.110938 |
| Nuclear repulsion energy | 72.495412 |
| 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' | 3211 | 3048 | 21.53 | |||
| 2 | A' | 3144 | 2985 | 19.78 | |||
| 3 | A' | 3063 | 2908 | 51.94 | |||
| 4 | A' | 3042 | 2888 | 46.89 | |||
| 5 | A' | 1715 | 1628 | 14.70 | |||
| 6 | A' | 1536 | 1458 | 22.08 | |||
| 7 | A' | 1502 | 1426 | 0.12 | |||
| 8 | A' | 1450 | 1377 | 2.14 | |||
| 9 | A' | 1255 | 1192 | 16.14 | |||
| 10 | A' | 1138 | 1080 | 0.21 | |||
| 11 | A' | 997 | 947 | 12.12 | |||
| 12 | A' | 493 | 468 | 5.38 | |||
| 13 | A" | 3168 | 3007 | 10.70 | |||
| 14 | A" | 1508 | 1432 | 5.05 | |||
| 15 | A" | 1154 | 1095 | 0.96 | |||
| 16 | A" | 1085 | 1030 | 18.66 | |||
| 17 | A" | 708 | 672 | 0.75 | |||
| 18 | A" | 218 | 207 | 7.14 |
| A | B | C |
|---|---|---|
| 1.76309 | 0.36185 | 0.31763 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.065 | -0.403 | 0.000 |
| N2 | 0.000 | 0.556 | 0.000 |
| C3 | 1.178 | 0.102 | 0.000 |
| H4 | -0.730 | -1.445 | 0.000 |
| H5 | -1.688 | -0.237 | 0.873 |
| H6 | -1.688 | -0.237 | -0.873 |
| H7 | 1.417 | -0.963 | 0.000 |
| H8 | 2.008 | 0.795 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4325 | 2.2988 | 1.0948 | 1.0851 | 1.0851 | 2.5439 | 3.2982 | N2 | 1.4325 | 1.2621 | 2.1297 | 2.0587 | 2.0587 | 2.0766 | 2.0226 | C3 | 2.2988 | 1.2621 | 2.4566 | 3.0148 | 3.0148 | 1.0915 | 1.0812 | H4 | 1.0948 | 2.1297 | 2.4566 | 1.7717 | 1.7717 | 2.2003 | 3.5377 | H5 | 1.0851 | 2.0587 | 3.0148 | 1.7717 | 1.7456 | 3.3055 | 3.9354 | H6 | 1.0851 | 2.0587 | 3.0148 | 1.7717 | 1.7456 | 3.3055 | 3.9354 | H7 | 2.5439 | 2.0766 | 1.0915 | 2.2003 | 3.3055 | 3.3055 | 1.8543 | H8 | 3.2982 | 2.0226 | 1.0812 | 3.5377 | 3.9354 | 3.9354 | 1.8543 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.967 | N2 | C1 | H4 | 114.184 | |
| N2 | C1 | H5 | 108.938 | N2 | C1 | H6 | 108.938 | |
| N2 | C3 | H7 | 123.685 | N2 | C3 | H8 | 119.141 | |
| H4 | C1 | H5 | 108.724 | H4 | C1 | H6 | 108.724 | |
| H5 | C1 | H6 | 107.100 | H7 | C3 | H8 | 117.174 |