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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 | -153.507312 |
| Energy at 298.15K | -153.512006 |
| Nuclear repulsion energy | 75.342025 |
| 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 | 3157 | 3009 | 11.87 | |||
| 2 | A1 | 1556 | 1483 | 1.65 | |||
| 3 | A1 | 1313 | 1252 | 11.02 | |||
| 4 | A1 | 1156 | 1102 | 0.35 | |||
| 5 | A1 | 909 | 866 | 60.09 | |||
| 6 | A2 | 3247 | 3095 | 0.00 | |||
| 7 | A2 | 1184 | 1129 | 0.00 | |||
| 8 | A2 | 1058 | 1009 | 0.00 | |||
| 9 | B1 | 3261 | 3108 | 30.80 | |||
| 10 | B1 | 1179 | 1124 | 3.33 | |||
| 11 | B1 | 826 | 787 | 0.03 | |||
| 12 | B2 | 3150 | 3002 | 27.62 | |||
| 13 | B2 | 1522 | 1451 | 0.00 | |||
| 14 | B2 | 1160 | 1105 | 1.57 | |||
| 15 | B2 | 858 | 818 | 8.71 |
| A | B | C |
|---|---|---|
| 0.85246 | 0.74582 | 0.47380 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.857 |
| C2 | 0.000 | 0.731 | -0.374 |
| C3 | 0.000 | -0.731 | -0.374 |
| H4 | 0.918 | 1.259 | -0.592 |
| H5 | -0.918 | 1.259 | -0.592 |
| H6 | -0.918 | -1.259 | -0.592 |
| H7 | 0.918 | -1.259 | -0.592 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4310 | 1.4310 | 2.1273 | 2.1273 | 2.1273 | 2.1273 | C2 | 1.4310 | 1.4614 | 1.0815 | 1.0815 | 2.2021 | 2.2021 | C3 | 1.4310 | 1.4614 | 2.2021 | 2.2021 | 1.0815 | 1.0815 | H4 | 2.1273 | 1.0815 | 2.2021 | 1.8365 | 3.1165 | 2.5179 | H5 | 2.1273 | 1.0815 | 2.2021 | 1.8365 | 2.5179 | 3.1165 | H6 | 2.1273 | 2.2021 | 1.0815 | 3.1165 | 2.5179 | 1.8365 | H7 | 2.1273 | 2.2021 | 1.0815 | 2.5179 | 3.1165 | 1.8365 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.295 | O1 | C2 | H4 | 114.997 | |
| O1 | C2 | H5 | 114.997 | O1 | C3 | C2 | 59.295 | |
| O1 | C3 | H6 | 114.997 | O1 | C3 | H7 | 114.997 | |
| C2 | O1 | C3 | 61.409 | C2 | C3 | H6 | 119.238 | |
| C2 | C3 | H7 | 119.238 | C3 | C2 | H4 | 119.238 | |
| C3 | C2 | H5 | 119.238 | H4 | C2 | H5 | 116.214 | |
| H6 | C3 | H7 | 116.214 |