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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 | -116.265778 |
| Energy at 298.15K | -116.269005 |
| HF Energy | -115.829336 |
| Nuclear repulsion energy | 63.745473 |
| 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 | 3381 | 3183 | 0.00 | |||
| 2 | A1 | 3134 | 2950 | 59.30 | |||
| 3 | A1 | 1748 | 1645 | 15.32 | |||
| 4 | A1 | 1583 | 1491 | 4.44 | |||
| 5 | A1 | 1211 | 1140 | 0.30 | |||
| 6 | A1 | 962 | 906 | 2.26 | |||
| 7 | A2 | 1048 | 987 | 0.00 | |||
| 8 | A2 | 828 | 779 | 0.00 | |||
| 9 | B1 | 3203 | 3016 | 55.66 | |||
| 10 | B1 | 1143 | 1076 | 2.55 | |||
| 11 | B1 | 583 | 549 | 68.29 | |||
| 12 | B2 | 3337 | 3141 | 0.06 | |||
| 13 | B2 | 1121 | 1056 | 28.40 | |||
| 14 | B2 | 1087 | 1023 | 23.53 | |||
| 15 | B2 | 821 | 773 | 10.70 |
| A | B | C |
|---|---|---|
| 0.99979 | 0.73230 | 0.46126 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.861 |
| C2 | 0.000 | 0.651 | -0.500 |
| C3 | 0.000 | -0.651 | -0.500 |
| H4 | 0.000 | 1.580 | -1.040 |
| H5 | 0.000 | -1.580 | -1.040 |
| H6 | 0.909 | 0.000 | 1.458 |
| H7 | -0.909 | 0.000 | 1.458 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5089 | 1.5089 | 2.4717 | 2.4717 | 1.0880 | 1.0880 | C2 | 1.5089 | 1.3015 | 1.0744 | 2.2949 | 2.2553 | 2.2553 | C3 | 1.5089 | 1.3015 | 2.2949 | 1.0744 | 2.2553 | 2.2553 | H4 | 2.4717 | 1.0744 | 2.2949 | 3.1596 | 3.0924 | 3.0924 | H5 | 2.4717 | 2.2949 | 1.0744 | 3.1596 | 3.0924 | 3.0924 | H6 | 1.0880 | 2.2553 | 2.2553 | 3.0924 | 3.0924 | 1.8190 | H7 | 1.0880 | 2.2553 | 2.2553 | 3.0924 | 3.0924 | 1.8190 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.452 | C1 | C2 | H4 | 145.692 | |
| C1 | C3 | C2 | 64.452 | C1 | C3 | H5 | 145.692 | |
| C2 | C1 | C3 | 51.096 | C2 | C1 | H6 | 119.680 | |
| C2 | C1 | H7 | 119.680 | C2 | C3 | H5 | 149.856 | |
| C3 | C1 | H6 | 119.680 | C3 | C1 | H7 | 119.680 | |
| C3 | C2 | H4 | 149.856 | H6 | C1 | H7 | 113.428 |
Electronic state