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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 | -154.598381 |
| Energy at 298.15K | -154.605061 |
| HF Energy | -154.077332 |
| Nuclear repulsion energy |
| 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 | 3208 | 3032 | 26.23 | |||
| 2 | A1 | 3058 | 2891 | 65.77 | |||
| 3 | A1 | 1563 | 1478 | 0.67 | |||
| 4 | A1 | 1531 | 1448 | 0.34 | |||
| 5 | A1 | 1296 | 1226 | 7.40 | |||
| 6 | A1 | 960 | 908 | 37.56 | |||
| 7 | A1 | 420 | 398 | 2.36 | |||
| 8 | A2 | 3115 | 2945 | 0.00 | |||
| 9 | A2 | 1530 | 1447 | 0.00 | |||
| 10 | A2 | 1183 | 1119 | 0.00 | |||
| 11 | A2 | 200 | 189 | 0.00 | |||
| 12 | B1 | 3110 | 2941 | 131.61 | |||
| 13 | B1 | 1540 | 1456 | 9.59 | |||
| 14 | B1 | 1217 | 1151 | 11.18 | |||
| 15 | B1 | 254 | 240 | 7.35 | |||
| 16 | B2 | 3206 | 3031 | 31.72 | |||
| 17 | B2 | 3048 | 2881 | 57.29 | |||
| 18 | B2 | 1550 | 1465 | 10.44 | |||
| 19 | B2 | 1500 | 1418 | 8.30 | |||
| 20 | B2 | 1230 | 1163 | 110.12 | |||
| 21 | B2 | 1142 | 1079 | 28.42 |
| A | B | C |
|---|---|---|
| 1.29430 | 0.33384 | 0.29519 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.597 |
| C2 | 0.000 | 1.174 | -0.200 |
| C3 | 0.000 | -1.174 | -0.200 |
| H4 | 0.000 | 2.021 | 0.483 |
| H5 | 0.000 | -2.021 | 0.483 |
| H6 | 0.892 | 1.218 | -0.836 |
| H7 | -0.892 | 1.218 | -0.836 |
| H8 | -0.892 | -1.218 | -0.836 |
| H9 | 0.892 | -1.218 | -0.836 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4186 | 1.4186 | 2.0240 | 2.0240 | 2.0813 | 2.0813 | 2.0813 | 2.0813 | C2 | 1.4186 | 2.3478 | 1.0879 | 3.2669 | 1.0963 | 1.0963 | 2.6311 | 2.6311 | C3 | 1.4186 | 2.3478 | 3.2669 | 1.0879 | 2.6311 | 2.6311 | 1.0963 | 1.0963 | H4 | 2.0240 | 1.0879 | 3.2669 | 4.0416 | 1.7829 | 1.7829 | 3.6093 | 3.6093 | H5 | 2.0240 | 3.2669 | 1.0879 | 4.0416 | 3.6093 | 3.6093 | 1.7829 | 1.7829 | H6 | 2.0813 | 1.0963 | 2.6311 | 1.7829 | 3.6093 | 1.7836 | 3.0197 | 2.4367 | H7 | 2.0813 | 1.0963 | 2.6311 | 1.7829 | 3.6093 | 1.7836 | 2.4367 | 3.0197 | H8 | 2.0813 | 2.6311 | 1.0963 | 3.6093 | 1.7829 | 3.0197 | 2.4367 | 1.7836 | H9 | 2.0813 | 2.6311 | 1.0963 | 3.6093 | 1.7829 | 2.4367 | 3.0197 | 1.7836 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.969 | O1 | C2 | H6 | 111.055 | |
| O1 | C2 | H7 | 111.055 | O1 | C3 | H5 | 106.969 | |
| O1 | C3 | H8 | 111.055 | O1 | C3 | H9 | 111.055 | |
| C2 | O1 | C3 | 111.691 | H4 | C2 | H6 | 109.427 | |
| H4 | C2 | H7 | 109.427 | H5 | C3 | H8 | 109.427 | |
| H5 | C3 | H9 | 109.427 | H6 | C2 | H7 | 108.874 | |
| H8 | C3 | H9 | 108.874 |