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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 | D2D | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -116.283079 |
| Energy at 298.15K | |
| HF Energy | -115.858930 |
| Nuclear repulsion energy | 58.687097 |
| 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 | 1094 | 1053 | ||||
| 2 | B1 | 873 | 840 | ||||
| 3 | B2 | 2033 | 1956 | ||||
| 4 | E | 3233 | 3110 | ||||
| 5 | E | 3232 | 3110 | ||||
| 6 | E | 3155 | 3036 | ||||
| 7 | E | 3154 | 3034 | ||||
| 8 | E | 1513 | 1455 | ||||
| 8 | E | 1465 | 1409 | ||||
| 9 | E | 1042 | 1003 | ||||
| 9 | E | 1042 | 1003 | ||||
| 10 | E | 859 | 826 | ||||
| 10 | E | 859 | 826 | ||||
| 11 | E | 349 | 336 | ||||
| 11 | E | 347 | 334 |
| A | B | C |
|---|---|---|
| 4.83648 | 0.29123 | 0.29123 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 0.000 | 1.319 |
| C3 | 0.000 | 0.000 | -1.319 |
| H4 | 0.000 | 0.930 | 1.888 |
| H5 | 0.000 | -0.930 | 1.888 |
| H6 | 0.930 | 0.000 | -1.888 |
| H7 | -0.930 | 0.000 | -1.888 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3193 | 1.3193 | 2.1045 | 2.1045 | 2.1045 | 2.1045 | C2 | 1.3193 | 2.6386 | 1.0899 | 1.0899 | 3.3393 | 3.3393 | C3 | 1.3193 | 2.6386 | 3.3393 | 3.3393 | 1.0899 | 1.0899 | H4 | 2.1045 | 1.0899 | 3.3393 | 1.8597 | 3.9982 | 3.9982 | H5 | 2.1045 | 1.0899 | 3.3393 | 1.8597 | 3.9982 | 3.9982 | H6 | 2.1045 | 3.3393 | 1.0899 | 3.9982 | 3.9982 | 1.8597 | H7 | 2.1045 | 3.3393 | 1.0899 | 3.9982 | 3.9982 | 1.8597 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 121.445 | C1 | C2 | H5 | 121.445 | |
| C1 | C3 | H6 | 121.445 | C1 | C3 | H7 | 121.445 | |
| C2 | C1 | C3 | 180.000 | H4 | C2 | H5 | 117.111 | |
| H6 | C3 | H7 | 117.111 |
Electronic state