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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 | -153.335139 |
| Energy at 298.15K | |
| HF Energy | -152.900134 |
| Nuclear repulsion energy | 75.812861 |
| 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 | 3203 | 2976 | 9.53 | |||
| 2 | A1 | 1619 | 1504 | 3.23 | |||
| 3 | A1 | 1369 | 1272 | 16.47 | |||
| 4 | A1 | 1228 | 1141 | 0.49 | |||
| 5 | A1 | 953 | 886 | 74.40 | |||
| 6 | A2 | 3284 | 3051 | 0.00 | |||
| 7 | A2 | 1229 | 1142 | 0.00 | |||
| 8 | A2 | 1099 | 1021 | 0.00 | |||
| 9 | B1 | 3298 | 3064 | 54.67 | |||
| 10 | B1 | 1231 | 1144 | 5.98 | |||
| 11 | B1 | 853 | 792 | 0.06 | |||
| 12 | B2 | 3192 | 2966 | 37.53 | |||
| 13 | B2 | 1570 | 1458 | 0.00 | |||
| 14 | B2 | 1206 | 1120 | 1.86 | |||
| 15 | B2 | 931 | 865 | 9.02 |
| A | B | C |
|---|---|---|
| 0.87781 | 0.74356 | 0.48033 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.842 |
| C2 | 0.000 | 0.731 | -0.367 |
| C3 | 0.000 | -0.731 | -0.367 |
| H4 | 0.917 | 1.265 | -0.582 |
| H5 | -0.917 | 1.265 | -0.582 |
| H6 | -0.917 | -1.265 | -0.582 |
| H7 | 0.917 | -1.265 | -0.582 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4129 | 1.4129 | 2.1138 | 2.1138 | 2.1138 | 2.1138 | C2 | 1.4129 | 1.4621 | 1.0827 | 1.0827 | 2.2074 | 2.2074 | C3 | 1.4129 | 1.4621 | 2.2074 | 2.2074 | 1.0827 | 1.0827 | H4 | 2.1138 | 1.0827 | 2.2074 | 1.8340 | 3.1254 | 2.5308 | H5 | 2.1138 | 1.0827 | 2.2074 | 1.8340 | 2.5308 | 3.1254 | H6 | 2.1138 | 2.2074 | 1.0827 | 3.1254 | 2.5308 | 1.8340 | H7 | 2.1138 | 2.2074 | 1.0827 | 2.5308 | 3.1254 | 1.8340 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.840 | O1 | C2 | H4 | 115.138 | |
| O1 | C2 | H5 | 115.138 | O1 | C3 | C2 | 58.840 | |
| O1 | C3 | H6 | 115.138 | O1 | C3 | H7 | 115.138 | |
| C2 | O1 | C3 | 62.320 | C2 | C3 | H6 | 119.570 | |
| C2 | C3 | H7 | 119.570 | C3 | C2 | H4 | 119.570 | |
| C3 | C2 | H5 | 119.570 | H4 | C2 | H5 | 115.755 | |
| H6 | C3 | H7 | 115.755 |