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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 | -153.276781 |
| Energy at 298.15K | |
| HF Energy | -152.866697 |
| Nuclear repulsion energy | 75.589899 |
| 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 | 3225 | 2978 | 8.54 | |||
| 2 | A1 | 1634 | 1509 | 3.70 | |||
| 3 | A1 | 1373 | 1269 | 12.72 | |||
| 4 | A1 | 1236 | 1142 | 0.64 | |||
| 5 | A1 | 959 | 886 | 66.42 | |||
| 6 | A2 | 3300 | 3048 | 0.00 | |||
| 7 | A2 | 1237 | 1143 | 0.00 | |||
| 8 | A2 | 1096 | 1013 | 0.00 | |||
| 9 | B1 | 3315 | 3062 | 49.49 | |||
| 10 | B1 | 1225 | 1132 | 4.15 | |||
| 11 | B1 | 858 | 792 | 0.01 | |||
| 12 | B2 | 3213 | 2968 | 32.34 | |||
| 13 | B2 | 1585 | 1464 | 0.58 | |||
| 14 | B2 | 1212 | 1120 | 1.62 | |||
| 15 | B2 | 933 | 862 | 9.99 |
| A | B | C |
|---|---|---|
| 0.86712 | 0.74393 | 0.47707 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.848 |
| C2 | 0.000 | 0.730 | -0.370 |
| C3 | 0.000 | -0.730 | -0.370 |
| H4 | 0.916 | 1.267 | -0.588 |
| H5 | -0.916 | 1.267 | -0.588 |
| H6 | -0.916 | -1.267 | -0.588 |
| H7 | 0.916 | -1.267 | -0.588 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4202 | 1.4202 | 2.1230 | 2.1230 | 2.1230 | 2.1230 | C2 | 1.4202 | 1.4607 | 1.0840 | 1.0840 | 2.2086 | 2.2086 | C3 | 1.4202 | 1.4607 | 2.2086 | 2.2086 | 1.0840 | 1.0840 | H4 | 2.1230 | 1.0840 | 2.2086 | 1.8321 | 3.1277 | 2.5350 | H5 | 2.1230 | 1.0840 | 2.2086 | 1.8321 | 2.5350 | 3.1277 | H6 | 2.1230 | 2.2086 | 1.0840 | 3.1277 | 2.5350 | 1.8321 | H7 | 2.1230 | 2.2086 | 1.0840 | 2.5350 | 3.1277 | 1.8321 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.052 | O1 | C2 | H4 | 115.287 | |
| O1 | C2 | H5 | 115.287 | O1 | C3 | C2 | 59.052 | |
| O1 | C3 | H6 | 115.287 | O1 | C3 | H7 | 115.287 | |
| C2 | O1 | C3 | 61.896 | C2 | C3 | H6 | 119.704 | |
| C2 | C3 | H7 | 119.704 | C3 | C2 | H4 | 119.704 | |
| C3 | C2 | H5 | 119.704 | H4 | C2 | H5 | 115.351 | |
| H6 | C3 | H7 | 115.351 |
Electronic state