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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 | -116.500544 |
| Energy at 298.15K | |
| HF Energy | -115.906790 |
| Nuclear repulsion energy | 59.189460 |
| 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 | 1088 | 1088 | ||||
| 2 | B1 | 900 | 900 | ||||
| 3 | B2 | 2021 | 2021 | ||||
| 4 | E | 3214 | 3214 | ||||
| 5 | E | 3214 | 3214 | ||||
| 6 | E | 3148 | 3148 | ||||
| 7 | E | 3143 | 3143 | ||||
| 8 | E | 1493 | 1493 | ||||
| 8 | E | 1450 | 1450 | ||||
| 9 | E | 1023 | 1023 | ||||
| 9 | E | 1023 | 1023 | ||||
| 10 | E | 889 | 889 | ||||
| 10 | E | 889 | 889 | ||||
| 11 | E | 360 | 360 | ||||
| 11 | E | 359 | 359 |
| A | B | C |
|---|---|---|
| 4.86986 | 0.29649 | 0.29649 |
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 | 1.309 |
| C3 | 0.000 | 0.000 | -1.309 |
| H4 | 0.000 | 0.927 | 1.865 |
| H5 | 0.000 | -0.927 | 1.865 |
| H6 | 0.927 | 0.000 | -1.865 |
| H7 | -0.927 | 0.000 | -1.865 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3087 | 1.3087 | 2.0826 | 2.0826 | 2.0826 | 2.0826 | C2 | 1.3087 | 2.6174 | 1.0809 | 1.0809 | 3.3063 | 3.3063 | C3 | 1.3087 | 2.6174 | 3.3063 | 3.3063 | 1.0809 | 1.0809 | H4 | 2.0826 | 1.0809 | 3.3063 | 1.8533 | 3.9537 | 3.9537 | H5 | 2.0826 | 1.0809 | 3.3063 | 1.8533 | 3.9537 | 3.9537 | H6 | 2.0826 | 3.3063 | 1.0809 | 3.9537 | 3.9537 | 1.8533 | H7 | 2.0826 | 3.3063 | 1.0809 | 3.9537 | 3.9537 | 1.8533 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 120.983 | C1 | C2 | H5 | 120.983 | |
| C1 | C3 | H6 | 120.983 | C1 | C3 | H7 | 120.983 | |
| C2 | C1 | C3 | 180.000 | H4 | C2 | H5 | 118.035 | |
| H6 | C3 | H7 | 118.035 |