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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 | -153.363653 |
| Energy at 298.15K | |
| HF Energy | -152.876447 |
| Nuclear repulsion energy | 75.006727 |
| 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 | 3143 | 3006 | 8.50 | |||
| 2 | A1 | 1565 | 1497 | 3.83 | |||
| 3 | A1 | 1326 | 1268 | 11.57 | |||
| 4 | A1 | 1183 | 1131 | 0.63 | |||
| 5 | A1 | 924 | 884 | 57.22 | |||
| 6 | A2 | 3224 | 3084 | 0.00 | |||
| 7 | A2 | 1180 | 1129 | 0.00 | |||
| 8 | A2 | 1053 | 1008 | 0.00 | |||
| 9 | B1 | 3239 | 3099 | 51.62 | |||
| 10 | B1 | 1183 | 1132 | 5.39 | |||
| 11 | B1 | 823 | 788 | 0.01 | |||
| 12 | B2 | 3131 | 2996 | 32.42 | |||
| 13 | B2 | 1511 | 1446 | 0.42 | |||
| 14 | B2 | 1161 | 1111 | 0.66 | |||
| 15 | B2 | 896 | 857 | 7.31 |
| A | B | C |
|---|---|---|
| 0.85860 | 0.72826 | 0.47058 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.851 |
| C2 | 0.000 | 0.738 | -0.369 |
| C3 | 0.000 | -0.738 | -0.369 |
| H4 | 0.929 | 1.278 | -0.596 |
| H5 | -0.929 | 1.278 | -0.596 |
| H6 | -0.929 | -1.278 | -0.596 |
| H7 | 0.929 | -1.278 | -0.596 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4260 | 1.4260 | 2.1421 | 2.1421 | 2.1421 | 2.1421 | C2 | 1.4260 | 1.4769 | 1.0979 | 1.0979 | 2.2315 | 2.2315 | C3 | 1.4260 | 1.4769 | 2.2315 | 2.2315 | 1.0979 | 1.0979 | H4 | 2.1421 | 1.0979 | 2.2315 | 1.8581 | 3.1596 | 2.5555 | H5 | 2.1421 | 1.0979 | 2.2315 | 1.8581 | 2.5555 | 3.1596 | H6 | 2.1421 | 2.2315 | 1.0979 | 3.1596 | 2.5555 | 1.8581 | H7 | 2.1421 | 2.2315 | 1.0979 | 2.5555 | 3.1596 | 1.8581 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.813 | O1 | C2 | H4 | 115.537 | |
| O1 | C2 | H5 | 115.537 | O1 | C3 | C2 | 58.813 | |
| O1 | C3 | H6 | 115.537 | O1 | C3 | H7 | 115.537 | |
| C2 | O1 | C3 | 62.374 | C2 | C3 | H6 | 119.422 | |
| C2 | C3 | H7 | 119.422 | C3 | C2 | H4 | 119.422 | |
| C3 | C2 | H5 | 119.422 | H4 | C2 | H5 | 115.596 | |
| H6 | C3 | H7 | 115.596 |