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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 | -257.715534 |
| Energy at 298.15K | -257.720942 |
| HF Energy | -256.824144 |
| Nuclear repulsion energy | 165.457328 |
| 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' | 3662 | 3526 | ||||
| 2 | A' | 3310 | 3187 | ||||
| 3 | A' | 1477 | 1422 | ||||
| 4 | A' | 1445 | 1391 | ||||
| 5 | A' | 1244 | 1197 | ||||
| 6 | A' | 1199 | 1155 | ||||
| 7 | A' | 1140 | 1098 | ||||
| 8 | A' | 1041 | 1003 | ||||
| 9 | A' | 1012 | 974 | ||||
| 10 | A' | 986 | 949 | ||||
| 11 | A' | 923 | 889 | ||||
| 12 | A" | 778 | 749 | ||||
| 13 | A" | 696 | 670 | ||||
| 14 | A" | 665 | 640 | ||||
| 15 | A" | 434 | 418 |
| A | B | C |
|---|---|---|
| 0.34629 | 0.33938 | 0.17140 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.071 | 0.239 | 0.000 |
| N2 | 0.000 | 1.062 | 0.000 |
| N3 | -1.131 | 0.306 | 0.000 |
| N4 | -0.727 | -0.936 | 0.000 |
| N5 | 0.650 | -1.014 | 0.000 |
| H6 | 2.096 | 0.570 | 0.000 |
| H7 | -0.062 | 2.070 | 0.000 |
| C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3507 | 2.2031 | 2.1483 | 1.3216 | 1.0771 | 2.1531 | N2 | 1.3507 | 1.3604 | 2.1262 | 2.1747 | 2.1531 | 1.0096 | N3 | 2.2031 | 1.3604 | 1.3058 | 2.2160 | 3.2378 | 2.0622 | N4 | 2.1483 | 2.1262 | 1.3058 | 1.3790 | 3.1999 | 3.0783 | N5 | 1.3216 | 2.1747 | 2.2160 | 1.3790 | 2.1447 | 3.1643 | H6 | 1.0771 | 2.1531 | 3.2378 | 3.1999 | 2.1447 | 2.6283 | H7 | 2.1531 | 1.0096 | 2.0622 | 3.0783 | 3.1643 | 2.6283 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 108.703 | C1 | N2 | H7 | 131.079 | |
| C1 | N5 | N4 | 105.382 | N2 | C1 | N5 | 108.930 | |
| N2 | C1 | H6 | 124.574 | N2 | N3 | N4 | 105.758 | |
| N3 | N2 | H7 | 120.219 | N3 | N4 | N5 | 111.227 | |
| N5 | C1 | H6 | 126.495 |