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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 | -154.003883 |
| Energy at 298.15K | |
| HF Energy | -153.470947 |
| Nuclear repulsion energy | 73.990438 |
| 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' | 3792 | 3683 | ||||
| 2 | A' | 3152 | 3061 | ||||
| 3 | A' | 3006 | 2920 | ||||
| 4 | A' | 1504 | 1461 | ||||
| 5 | A' | 1473 | 1430 | ||||
| 6 | A' | 1411 | 1370 | ||||
| 7 | A' | 1230 | 1195 | ||||
| 8 | A' | 1059 | 1028 | ||||
| 9 | A' | 967 | 939 | ||||
| 10 | A' | 601 | 583 | ||||
| 11 | A' | 378 | 368 | ||||
| 12 | A" | 3265 | 3171 | ||||
| 13 | A" | 3051 | 2963 | ||||
| 14 | A" | 1272 | 1236 | ||||
| 15 | A" | 1155 | 1121 | ||||
| 16 | A" | 798 | 775 | ||||
| 17 | A" | 248 | 241 | ||||
| 18 | A" | 89i | 86i |
| A | B | C |
|---|---|---|
| 1.22946 | 0.32242 | 0.28485 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.120 | -0.381 | 0.000 |
| C2 | 0.000 | 0.547 | 0.000 |
| C3 | 1.270 | -0.252 | 0.000 |
| H4 | -1.932 | 0.146 | 0.000 |
| H5 | -0.047 | 1.192 | 0.899 |
| H6 | -0.047 | 1.192 | -0.899 |
| H7 | 1.686 | -0.628 | -0.939 |
| H8 | 1.686 | -0.628 | 0.939 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4544 | 2.3933 | 0.9676 | 2.1052 | 2.1052 | 2.9694 | 2.9694 | C2 | 1.4544 | 1.4999 | 1.9735 | 1.1074 | 1.1074 | 2.2591 | 2.2591 | C3 | 2.3933 | 1.4999 | 3.2264 | 2.1506 | 2.1506 | 1.0940 | 1.0940 | H4 | 0.9676 | 1.9735 | 3.2264 | 2.3359 | 2.3359 | 3.8172 | 3.8172 | H5 | 2.1052 | 1.1074 | 2.1506 | 2.3359 | 1.7984 | 3.1132 | 2.5127 | H6 | 2.1052 | 1.1074 | 2.1506 | 2.3359 | 1.7984 | 2.5127 | 3.1132 | H7 | 2.9694 | 2.2591 | 1.0940 | 3.8172 | 3.1132 | 2.5127 | 1.8785 | H8 | 2.9694 | 2.2591 | 1.0940 | 3.8172 | 2.5127 | 3.1132 | 1.8785 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 108.206 | O1 | C2 | H5 | 109.785 | |
| O1 | C2 | H6 | 109.785 | C2 | O1 | H4 | 107.435 | |
| C2 | C3 | H7 | 120.335 | C2 | C3 | H8 | 120.335 | |
| C3 | C2 | H5 | 110.237 | C3 | C2 | H6 | 110.237 | |
| H5 | C2 | H6 | 108.586 | H7 | C3 | H8 | 118.314 |