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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 | -153.946551 |
| Energy at 298.15K | |
| HF Energy | -153.471788 |
| Nuclear repulsion energy | 73.636053 |
| 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' | 3151 | 2985 | 23.67 | |||
| 2 | A' | 3065 | 2904 | 13.77 | |||
| 3 | A' | 2980 | 2823 | 27.24 | |||
| 4 | A' | 1497 | 1418 | 3.82 | |||
| 5 | A' | 1432 | 1357 | 26.47 | |||
| 6 | A' | 1402 | 1328 | 6.83 | |||
| 7 | A' | 1368 | 1296 | 4.68 | |||
| 8 | A' | 1113 | 1054 | 11.26 | |||
| 9 | A' | 1098 | 1040 | 10.08 | |||
| 10 | A' | 907 | 859 | 0.42 | |||
| 11 | A' | 427 | 404 | 5.70 | |||
| 12 | A" | 3160 | 2993 | 22.50 | |||
| 13 | A" | 3014 | 2855 | 13.05 | |||
| 14 | A" | 1484 | 1406 | 3.36 | |||
| 15 | A" | 1259 | 1192 | 0.32 | |||
| 16 | A" | 856 | 811 | 0.11 | |||
| 17 | A" | 253 | 239 | 4.91 | |||
| 18 | A" | 361i | 342i | 32.30 |
| A | B | C |
|---|---|---|
| 1.28772 | 0.31703 | 0.28137 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.051 | -0.587 | 0.000 |
| C2 | 0.000 | 0.523 | 0.000 |
| O3 | -1.311 | 0.076 | 0.000 |
| H4 | 2.072 | -0.163 | 0.000 |
| H5 | 0.936 | -1.224 | 0.894 |
| H6 | 0.936 | -1.224 | -0.894 |
| H7 | 0.116 | 1.195 | 0.881 |
| H8 | 0.116 | 1.195 | -0.881 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5289 | 2.4532 | 1.1054 | 1.1042 | 1.1042 | 2.1972 | 2.1972 | C2 | 1.5289 | 1.3846 | 2.1828 | 2.1745 | 2.1745 | 1.1142 | 1.1142 | O3 | 2.4532 | 1.3846 | 3.3911 | 2.7453 | 2.7453 | 2.0161 | 2.0161 | H4 | 1.1054 | 2.1828 | 3.3911 | 1.7936 | 1.7936 | 2.5391 | 2.5391 | H5 | 1.1042 | 2.1745 | 2.7453 | 1.7936 | 1.7889 | 2.5547 | 3.1109 | H6 | 1.1042 | 2.1745 | 2.7453 | 1.7936 | 1.7889 | 3.1109 | 2.5547 | H7 | 2.1972 | 1.1142 | 2.0161 | 2.5391 | 2.5547 | 3.1109 | 1.7615 | H8 | 2.1972 | 1.1142 | 2.0161 | 2.5391 | 3.1109 | 2.5547 | 1.7615 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.608 | C1 | C2 | H7 | 111.498 | |
| C1 | C2 | H8 | 111.498 | C2 | C1 | H4 | 110.883 | |
| C2 | C1 | H5 | 110.302 | C2 | C1 | H6 | 110.302 | |
| O3 | C2 | H7 | 107.073 | O3 | C2 | H8 | 107.073 | |
| H4 | C1 | H5 | 108.537 | H4 | C1 | H6 | 108.537 | |
| H5 | C1 | H6 | 108.207 | H7 | C2 | H8 | 104.459 |