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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2v | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -116.288126 |
| Energy at 298.15K | -116.291278 |
| HF Energy | -115.832238 |
| Nuclear repulsion energy | 63.486033 |
| 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 | 3353 | 3218 | ||||
| 2 | A1 | 3116 | 2991 | ||||
| 3 | A1 | 1702 | 1634 | ||||
| 4 | A1 | 1560 | 1497 | ||||
| 5 | A1 | 1178 | 1130 | ||||
| 6 | A1 | 942 | 904 | ||||
| 7 | A2 | 1027 | 985 | ||||
| 8 | A2 | 780 | 749 | ||||
| 9 | B1 | 3189 | 3060 | ||||
| 10 | B1 | 1125 | 1080 | ||||
| 11 | B1 | 535 | 513 | ||||
| 12 | B2 | 3310 | 3176 | ||||
| 13 | B2 | 1100 | 1056 | ||||
| 14 | B2 | 1060 | 1017 | ||||
| 15 | B2 | 792 | 760 |
| A | B | C |
|---|---|---|
| 0.99117 | 0.72629 | 0.45734 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.866 |
| C2 | 0.000 | 0.654 | -0.502 |
| C3 | 0.000 | -0.654 | -0.502 |
| H4 | 0.000 | 1.584 | -1.045 |
| H5 | 0.000 | -1.584 | -1.045 |
| H6 | 0.913 | 0.000 | 1.460 |
| H7 | -0.913 | 0.000 | 1.460 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5165 | 1.5165 | 2.4819 | 2.4819 | 1.0890 | 1.0890 | C2 | 1.5165 | 1.3085 | 1.0764 | 2.3029 | 2.2608 | 2.2608 | C3 | 1.5165 | 1.3085 | 2.3029 | 1.0764 | 2.2608 | 2.2608 | H4 | 2.4819 | 1.0764 | 2.3029 | 3.1677 | 3.1010 | 3.1010 | H5 | 2.4819 | 2.3029 | 1.0764 | 3.1677 | 3.1010 | 3.1010 | H6 | 1.0890 | 2.2608 | 2.2608 | 3.1010 | 3.1010 | 1.8253 | H7 | 1.0890 | 2.2608 | 2.2608 | 3.1010 | 3.1010 | 1.8253 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.444 | C1 | C2 | H4 | 145.831 | |
| C1 | C3 | C2 | 64.444 | C1 | C3 | H5 | 145.831 | |
| C2 | C1 | C3 | 51.113 | C2 | C1 | H6 | 119.481 | |
| C2 | C1 | H7 | 119.481 | C2 | C3 | H5 | 149.725 | |
| C3 | C1 | H6 | 119.481 | C3 | C1 | H7 | 119.481 | |
| C3 | C2 | H4 | 149.725 | H6 | C1 | H7 | 113.882 |