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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 | -116.271316 |
| Energy at 298.15K | -116.274511 |
| HF Energy | -115.842093 |
| Nuclear repulsion energy | 63.532299 |
| 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 | 3313 | 3159 | 0.02 | |||
| 2 | A1 | 3072 | 2929 | 58.54 | |||
| 3 | A1 | 1714 | 1635 | 14.96 | |||
| 4 | A1 | 1545 | 1473 | 1.13 | |||
| 5 | A1 | 1182 | 1127 | 0.23 | |||
| 6 | A1 | 937 | 894 | 5.08 | |||
| 7 | A2 | 1028 | 980 | 0.00 | |||
| 8 | A2 | 821 | 783 | 0.00 | |||
| 9 | B1 | 3143 | 2996 | 48.48 | |||
| 10 | B1 | 1120 | 1068 | 1.44 | |||
| 11 | B1 | 580 | 553 | 88.08 | |||
| 12 | B2 | 3267 | 3115 | 0.03 | |||
| 13 | B2 | 1086 | 1036 | 36.78 | |||
| 14 | B2 | 1048 | 999 | 25.37 | |||
| 15 | B2 | 805 | 768 | 16.78 |
| A | B | C |
|---|---|---|
| 0.99644 | 0.72498 | 0.45825 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.866 |
| C2 | 0.000 | 0.651 | -0.503 |
| C3 | 0.000 | -0.651 | -0.503 |
| H4 | 0.000 | 1.584 | -1.045 |
| H5 | 0.000 | -1.584 | -1.045 |
| H6 | 0.916 | 0.000 | 1.462 |
| H7 | -0.916 | 0.000 | 1.462 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5158 | 1.5158 | 2.4828 | 2.4828 | 1.0926 | 1.0926 | C2 | 1.5158 | 1.3017 | 1.0797 | 2.3001 | 2.2630 | 2.2630 | C3 | 1.5158 | 1.3017 | 2.3001 | 1.0797 | 2.2630 | 2.2630 | H4 | 2.4828 | 1.0797 | 2.3001 | 3.1685 | 3.1039 | 3.1039 | H5 | 2.4828 | 2.3001 | 1.0797 | 3.1685 | 3.1039 | 3.1039 | H6 | 1.0926 | 2.2630 | 2.2630 | 3.1039 | 3.1039 | 1.8323 | H7 | 1.0926 | 2.2630 | 2.2630 | 3.1039 | 3.1039 | 1.8323 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.571 | C1 | C2 | H4 | 145.604 | |
| C1 | C3 | C2 | 64.571 | C1 | C3 | H5 | 145.604 | |
| C2 | C1 | C3 | 50.858 | C2 | C1 | H6 | 119.478 | |
| C2 | C1 | H7 | 119.478 | C2 | C3 | H5 | 149.825 | |
| C3 | C1 | H6 | 119.478 | C3 | C1 | H7 | 119.478 | |
| C3 | C2 | H4 | 149.825 | H6 | C1 | H7 | 113.968 |