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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 | -133.296337 |
| Energy at 298.15K | -133.301808 |
| HF Energy | -133.008687 |
| Nuclear repulsion energy | 70.213773 |
| 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' | 3203 | 3085 | 39.75 | |||
| 2 | A' | 3107 | 2992 | 38.11 | |||
| 3 | A' | 3023 | 2911 | 74.94 | |||
| 4 | A' | 2978 | 2868 | 63.06 | |||
| 5 | A' | 1621 | 1561 | 9.46 | |||
| 6 | A' | 1541 | 1484 | 21.62 | |||
| 7 | A' | 1496 | 1441 | 1.01 | |||
| 8 | A' | 1472 | 1418 | 3.04 | |||
| 9 | A' | 1236 | 1191 | 2.04 | |||
| 10 | A' | 1126 | 1085 | 2.41 | |||
| 11 | A' | 903 | 870 | 8.10 | |||
| 12 | A' | 459 | 442 | 5.54 | |||
| 13 | A" | 3147 | 3030 | 26.51 | |||
| 14 | A" | 1517 | 1461 | 7.39 | |||
| 15 | A" | 1152 | 1109 | 0.59 | |||
| 16 | A" | 1061 | 1022 | 36.51 | |||
| 17 | A" | 693 | 668 | 0.29 | |||
| 18 | A" | 215 | 207 | 10.67 |
| A | B | C |
|---|---|---|
| 1.69713 | 0.33372 | 0.29457 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.117 | -0.432 | 0.000 |
| N2 | 0.000 | 0.571 | 0.000 |
| C3 | 1.232 | 0.117 | 0.000 |
| H4 | -0.768 | -1.487 | 0.000 |
| H5 | -1.737 | -0.252 | 0.894 |
| H6 | -1.737 | -0.252 | -0.894 |
| H7 | 1.499 | -0.957 | 0.000 |
| H8 | 2.053 | 0.843 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5012 | 2.4127 | 1.1114 | 1.1023 | 1.1023 | 2.6682 | 3.4164 | N2 | 1.5012 | 1.3128 | 2.1964 | 2.1196 | 2.1196 | 2.1402 | 2.0705 | C3 | 2.4127 | 1.3128 | 2.5639 | 3.1224 | 3.1224 | 1.1070 | 1.0950 | H4 | 1.1114 | 2.1964 | 2.5639 | 1.8062 | 1.8062 | 2.3277 | 3.6580 | H5 | 1.1023 | 2.1196 | 3.1224 | 1.8062 | 1.7877 | 3.4299 | 4.0443 | H6 | 1.1023 | 2.1196 | 3.1224 | 1.8062 | 1.7877 | 3.4299 | 4.0443 | H7 | 2.6682 | 2.1402 | 1.1070 | 2.3277 | 3.4299 | 3.4299 | 1.8828 | H8 | 3.4164 | 2.0705 | 1.0950 | 3.6580 | 4.0443 | 4.0443 | 1.8828 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 117.888 | N2 | C1 | H4 | 113.581 | |
| N2 | C1 | H5 | 108.022 | N2 | C1 | H6 | 108.022 | |
| N2 | C3 | H7 | 124.147 | N2 | C3 | H8 | 118.324 | |
| H4 | C1 | H5 | 109.358 | H4 | C1 | H6 | 109.358 | |
| H5 | C1 | H6 | 108.369 | H7 | C3 | H8 | 117.528 |