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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 | -116.323168 |
| Energy at 298.15K | -116.326385 |
| HF Energy | -115.842602 |
| Nuclear repulsion energy | 63.679269 |
| 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 | 3350 | 3350 | 0.14 | |||
| 2 | A1 | 3106 | 3106 | 57.49 | |||
| 3 | A1 | 1744 | 1744 | 13.58 | |||
| 4 | A1 | 1557 | 1557 | 1.28 | |||
| 5 | A1 | 1191 | 1191 | 0.28 | |||
| 6 | A1 | 945 | 945 | 5.53 | |||
| 7 | A2 | 1036 | 1036 | 0.00 | |||
| 8 | A2 | 839 | 839 | 0.00 | |||
| 9 | B1 | 3179 | 3179 | 46.61 | |||
| 10 | B1 | 1129 | 1129 | 1.37 | |||
| 11 | B1 | 585 | 585 | 92.41 | |||
| 12 | B2 | 3303 | 3303 | 0.07 | |||
| 13 | B2 | 1097 | 1097 | 36.79 | |||
| 14 | B2 | 1055 | 1055 | 25.58 | |||
| 15 | B2 | 817 | 817 | 17.99 |
| A | B | C |
|---|---|---|
| 1.00264 | 0.72715 | 0.46024 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.865 |
| C2 | 0.000 | 0.649 | -0.502 |
| C3 | 0.000 | -0.649 | -0.502 |
| H4 | 0.000 | 1.580 | -1.043 |
| H5 | 0.000 | -1.580 | -1.043 |
| H6 | 0.914 | 0.000 | 1.459 |
| H7 | -0.914 | 0.000 | 1.459 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5134 | 1.5134 | 2.4774 | 2.4774 | 1.0898 | 1.0898 | C2 | 1.5134 | 1.2974 | 1.0768 | 2.2931 | 2.2585 | 2.2585 | C3 | 1.5134 | 1.2974 | 2.2931 | 1.0768 | 2.2585 | 2.2585 | H4 | 2.4774 | 1.0768 | 2.2931 | 3.1594 | 3.0968 | 3.0968 | H5 | 2.4774 | 2.2931 | 1.0768 | 3.1594 | 3.0968 | 3.0968 | H6 | 1.0898 | 2.2585 | 2.2585 | 3.0968 | 3.0968 | 1.8281 | H7 | 1.0898 | 2.2585 | 2.2585 | 3.0968 | 3.0968 | 1.8281 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.619 | C1 | C2 | H4 | 145.546 | |
| C1 | C3 | C2 | 64.619 | C1 | C3 | H5 | 145.546 | |
| C2 | C1 | C3 | 50.761 | C2 | C1 | H6 | 119.472 | |
| C2 | C1 | H7 | 119.472 | C2 | C3 | H5 | 149.835 | |
| C3 | C1 | H6 | 119.472 | C3 | C1 | H7 | 119.472 | |
| C3 | C2 | H4 | 149.835 | H6 | C1 | H7 | 114.012 |