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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 | -116.400705 |
| Energy at 298.15K | -116.403894 |
| HF Energy | -115.867945 |
| Nuclear repulsion energy | 63.654600 |
| 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 | 3312 | 3312 | ||||
| 2 | A1 | 3076 | 3076 | ||||
| 3 | A1 | 1682 | 1682 | ||||
| 4 | A1 | 1527 | 1527 | ||||
| 5 | A1 | 1153 | 1153 | ||||
| 6 | A1 | 926 | 926 | ||||
| 7 | A2 | 1022 | 1022 | ||||
| 8 | A2 | 835 | 835 | ||||
| 9 | B1 | 3148 | 3148 | ||||
| 10 | B1 | 1111 | 1111 | ||||
| 11 | B1 | 585 | 585 | ||||
| 12 | B2 | 3268 | 3268 | ||||
| 13 | B2 | 1076 | 1076 | ||||
| 14 | B2 | 1034 | 1034 | ||||
| 15 | B2 | 790 | 790 |
| A | B | C |
|---|---|---|
| 0.99905 | 0.72811 | 0.45982 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.866 |
| C2 | 0.000 | 0.650 | -0.502 |
| C3 | 0.000 | -0.650 | -0.502 |
| H4 | 0.000 | 1.581 | -1.041 |
| H5 | 0.000 | -1.581 | -1.041 |
| H6 | 0.914 | 0.000 | 1.455 |
| H7 | -0.914 | 0.000 | 1.455 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5143 | 1.5143 | 2.4768 | 2.4768 | 1.0872 | 1.0872 | C2 | 1.5143 | 1.3010 | 1.0753 | 2.2954 | 2.2554 | 2.2554 | C3 | 1.5143 | 1.3010 | 2.2954 | 1.0753 | 2.2554 | 2.2554 | H4 | 2.4768 | 1.0753 | 2.2954 | 3.1613 | 3.0926 | 3.0926 | H5 | 2.4768 | 2.2954 | 1.0753 | 3.1613 | 3.0926 | 3.0926 | H6 | 1.0872 | 2.2554 | 2.2554 | 3.0926 | 3.0926 | 1.8273 | H7 | 1.0872 | 2.2554 | 2.2554 | 3.0926 | 3.0926 | 1.8273 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.559 | C1 | C2 | H4 | 145.552 | |
| C1 | C3 | C2 | 64.559 | C1 | C3 | H5 | 145.552 | |
| C2 | C1 | C3 | 50.881 | C2 | C1 | H6 | 119.306 | |
| C2 | C1 | H7 | 119.306 | C2 | C3 | H5 | 149.888 | |
| C3 | C1 | H6 | 119.306 | C3 | C1 | H7 | 119.306 | |
| C3 | C2 | H4 | 149.888 | H6 | C1 | H7 | 114.355 |