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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 | -116.375102 |
| Energy at 298.15K | -116.378349 |
| HF Energy | -115.868901 |
| Nuclear repulsion energy | 63.942687 |
| 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 | 3366 | 3366 | 0.55 | |||
| 2 | A1 | 3119 | 3119 | 54.78 | |||
| 3 | A1 | 1745 | 1745 | 16.92 | |||
| 4 | A1 | 1551 | 1551 | 1.35 | |||
| 5 | A1 | 1177 | 1177 | 0.02 | |||
| 6 | A1 | 944 | 944 | 3.97 | |||
| 7 | A2 | 1039 | 1039 | 0.00 | |||
| 8 | A2 | 877 | 877 | 0.00 | |||
| 9 | B1 | 3192 | 3192 | 34.47 | |||
| 10 | B1 | 1130 | 1130 | 1.99 | |||
| 11 | B1 | 612 | 612 | 86.32 | |||
| 12 | B2 | 3320 | 3320 | 1.12 | |||
| 13 | B2 | 1100 | 1100 | 26.23 | |||
| 14 | B2 | 1058 | 1058 | 27.44 | |||
| 15 | B2 | 816 | 816 | 16.81 |
| A | B | C |
|---|---|---|
| 1.01180 | 0.73231 | 0.46388 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.863 |
| C2 | 0.000 | 0.646 | -0.500 |
| C3 | 0.000 | -0.646 | -0.500 |
| H4 | 0.000 | 1.573 | -1.038 |
| H5 | 0.000 | -1.573 | -1.038 |
| H6 | 0.910 | 0.000 | 1.451 |
| H7 | -0.910 | 0.000 | 1.451 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5087 | 1.5087 | 2.4670 | 2.4670 | 1.0839 | 1.0839 | C2 | 1.5087 | 1.2914 | 1.0714 | 2.2824 | 2.2484 | 2.2484 | C3 | 1.5087 | 1.2914 | 2.2824 | 1.0714 | 2.2484 | 2.2484 | H4 | 2.4670 | 1.0714 | 2.2824 | 3.1451 | 3.0819 | 3.0819 | H5 | 2.4670 | 2.2824 | 1.0714 | 3.1451 | 3.0819 | 3.0819 | H6 | 1.0839 | 2.2484 | 2.2484 | 3.0819 | 3.0819 | 1.8206 | H7 | 1.0839 | 2.2484 | 2.2484 | 3.0819 | 3.0819 | 1.8206 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.660 | C1 | C2 | H4 | 145.443 | |
| C1 | C3 | C2 | 64.660 | C1 | C3 | H5 | 145.443 | |
| C2 | C1 | C3 | 50.680 | C2 | C1 | H6 | 119.381 | |
| C2 | C1 | H7 | 119.381 | C2 | C3 | H5 | 149.898 | |
| C3 | C1 | H6 | 119.381 | C3 | C1 | H7 | 119.381 | |
| C3 | C2 | H4 | 149.898 | H6 | C1 | H7 | 114.245 |