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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -153.527187 |
| Energy at 298.15K | |
| HF Energy | -152.929003 |
| Nuclear repulsion energy | 75.516014 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3146 | 3011 | 13.00 | |||
| 2 | A1 | 1569 | 1502 | 2.54 | |||
| 3 | A1 | 1325 | 1268 | 14.43 | |||
| 4 | A1 | 1184 | 1133 | 0.17 | |||
| 5 | A1 | 924 | 885 | 71.02 | |||
| 6 | A2 | 3226 | 3087 | 0.00 | |||
| 7 | A2 | 1188 | 1137 | 0.00 | |||
| 8 | A2 | 1068 | 1022 | 0.00 | |||
| 9 | B1 | 3240 | 3101 | 29.78 | |||
| 10 | B1 | 1192 | 1140 | 5.29 | |||
| 11 | B1 | 828 | 793 | 0.30 | |||
| 12 | B2 | 3137 | 3002 | 27.34 | |||
| 13 | B2 | 1527 | 1461 | 0.14 | |||
| 14 | B2 | 1187 | 1136 | 0.14 | |||
| 15 | B2 | 892 | 854 | 8.17 |
| A | B | C |
|---|---|---|
| 0.86410 | 0.74308 | 0.47626 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.850 |
| C2 | 0.000 | 0.732 | -0.371 |
| C3 | 0.000 | -0.732 | -0.371 |
| H4 | 0.918 | 1.263 | -0.586 |
| H5 | -0.918 | 1.263 | -0.586 |
| H6 | -0.918 | -1.263 | -0.586 |
| H7 | 0.918 | -1.263 | -0.586 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4231 | 1.4231 | 2.1214 | 2.1214 | 2.1214 | 2.1214 | C2 | 1.4231 | 1.4637 | 1.0826 | 1.0826 | 2.2067 | 2.2067 | C3 | 1.4231 | 1.4637 | 2.2067 | 2.2067 | 1.0826 | 1.0826 | H4 | 2.1214 | 1.0826 | 2.2067 | 1.8367 | 3.1234 | 2.5262 | H5 | 2.1214 | 1.0826 | 2.2067 | 1.8367 | 2.5262 | 3.1234 | H6 | 2.1214 | 2.2067 | 1.0826 | 3.1234 | 2.5262 | 1.8367 | H7 | 2.1214 | 2.2067 | 1.0826 | 2.5262 | 3.1234 | 1.8367 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.051 | O1 | C2 | H4 | 115.024 | |
| O1 | C2 | H5 | 115.024 | O1 | C3 | C2 | 59.051 | |
| O1 | C3 | H6 | 115.024 | O1 | C3 | H7 | 115.024 | |
| C2 | O1 | C3 | 61.898 | C2 | C3 | H6 | 119.389 | |
| C2 | C3 | H7 | 119.389 | C3 | C2 | H4 | 119.389 | |
| C3 | C2 | H5 | 119.389 | H4 | C2 | H5 | 116.053 | |
| H6 | C3 | H7 | 116.053 |