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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 | -152.329458 |
| Energy at 298.15K | |
| HF Energy | -151.997169 |
| Nuclear repulsion energy | 72.493727 |
| 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 | 3127 | 3031 | 2.88 | |||
| 2 | A1 | 1582 | 1533 | 0.03 | |||
| 3 | A1 | 1208 | 1170 | 6.18 | |||
| 4 | A1 | 1129 | 1094 | 4.24 | |||
| 5 | A1 | 800 | 775 | 18.64 | |||
| 6 | A2 | 3199 | 3101 | 0.00 | |||
| 7 | A2 | 1203 | 1166 | 0.00 | |||
| 8 | A2 | 1001 | 970 | 0.00 | |||
| 9 | B1 | 3218 | 3118 | 40.12 | |||
| 10 | B1 | 1113 | 1079 | 1.09 | |||
| 11 | B1 | 847 | 821 | 0.06 | |||
| 12 | B2 | 3116 | 3020 | 20.02 | |||
| 13 | B2 | 1565 | 1517 | 0.22 | |||
| 14 | B2 | 1136 | 1101 | 13.78 | |||
| 15 | B2 | 759 | 735 | 2.15 |
| A | B | C |
|---|---|---|
| 0.75801 | 0.71639 | 0.43330 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.918 |
| C2 | 0.000 | 0.750 | -0.402 |
| C3 | 0.000 | -0.750 | -0.402 |
| H4 | 0.923 | 1.279 | -0.631 |
| H5 | -0.923 | 1.279 | -0.631 |
| H6 | -0.923 | -1.279 | -0.631 |
| H7 | 0.923 | -1.279 | -0.631 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.5176 | 1.5176 | 2.2106 | 2.2106 | 2.2106 | 2.2106 | C2 | 1.5176 | 1.5001 | 1.0883 | 1.0883 | 2.2410 | 2.2410 | C3 | 1.5176 | 1.5001 | 2.2410 | 2.2410 | 1.0883 | 1.0883 | H4 | 2.2106 | 1.0883 | 2.2410 | 1.8456 | 3.1547 | 2.5585 | H5 | 2.2106 | 1.0883 | 2.2410 | 1.8456 | 2.5585 | 3.1547 | H6 | 2.2106 | 2.2410 | 1.0883 | 3.1547 | 2.5585 | 1.8456 | H7 | 2.2106 | 2.2410 | 1.0883 | 2.5585 | 3.1547 | 1.8456 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 60.382 | O1 | C2 | H4 | 115.067 | |
| O1 | C2 | H5 | 115.067 | O1 | C3 | C2 | 60.382 | |
| O1 | C3 | H6 | 115.067 | O1 | C3 | H7 | 115.067 | |
| C2 | O1 | C3 | 59.235 | C2 | C3 | H6 | 119.099 | |
| C2 | C3 | H7 | 119.099 | C3 | C2 | H4 | 119.099 | |
| C3 | C2 | H5 | 119.099 | H4 | C2 | H5 | 115.978 | |
| H6 | C3 | H7 | 115.978 |
Electronic state