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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 | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -13.971600 |
| Energy at 298.15K | -13.975491 |
| HF Energy | -13.809996 |
| Nuclear repulsion energy | 22.215801 |
| 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' | 3103 | 3028 | 23.89 | |||
| 2 | A' | 3030 | 2957 | 42.04 | |||
| 3 | A' | 2938 | 2868 | 37.58 | |||
| 4 | A' | 1507 | 1471 | 5.17 | |||
| 5 | A' | 1497 | 1461 | 3.14 | |||
| 6 | A' | 1457 | 1422 | 2.00 | |||
| 7 | A' | 1054 | 1028 | 0.01 | |||
| 8 | A' | 1013 | 988 | 0.20 | |||
| 9 | A' | 472 | 461 | 73.63 | |||
| 10 | A" | 3230 | 3153 | 32.26 | |||
| 11 | A" | 3074 | 3001 | 36.03 | |||
| 12 | A" | 1532 | 1495 | 5.82 | |||
| 13 | A" | 1229 | 1200 | 1.53 | |||
| 14 | A" | 823 | 803 | 2.18 | |||
| 15 | A" | 147 | 143 | 0.27 |
| A | B | C |
|---|---|---|
| 3.38337 | 0.72566 | 0.67442 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.012 | -0.714 | 0.000 |
| C2 | -0.012 | 0.815 | 0.000 |
| H3 | 1.018 | -1.127 | 0.000 |
| H4 | -0.523 | -1.109 | 0.894 |
| H5 | -0.523 | -1.109 | -0.894 |
| H6 | 0.084 | 1.370 | -0.935 |
| H7 | 0.084 | 1.370 | 0.935 |
| C1 | C2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5290 | 1.1088 | 1.1027 | 1.1027 | 2.2868 | 2.2868 | C2 | 1.5290 | 2.1975 | 2.1820 | 2.1820 | 1.0922 | 1.0922 | H3 | 1.1088 | 2.1975 | 1.7810 | 1.7810 | 2.8252 | 2.8252 | H4 | 1.1027 | 2.1820 | 1.7810 | 1.7874 | 3.1402 | 2.5529 | H5 | 1.1027 | 2.1820 | 1.7810 | 1.7874 | 2.5529 | 3.1402 | H6 | 2.2868 | 1.0922 | 2.8252 | 3.1402 | 2.5529 | 1.8709 | H7 | 2.2868 | 1.0922 | 2.8252 | 2.5529 | 3.1402 | 1.8709 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H6 | 120.570 | C1 | C2 | H7 | 120.570 | |
| C2 | C1 | H3 | 111.843 | C2 | C1 | H4 | 110.980 | |
| C2 | C1 | H5 | 110.980 | H3 | C1 | H4 | 107.287 | |
| H3 | C1 | H5 | 107.287 | H4 | C1 | H5 | 108.279 | |
| H6 | C2 | H7 | 117.859 |
Electronic state