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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 | -116.248397 |
| Energy at 298.15K | -116.251562 |
| HF Energy | -115.820894 |
| Nuclear repulsion energy | 63.471829 |
| 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 | 3317 | 3191 | ||||
| 2 | A1 | 3079 | 2962 | ||||
| 3 | A1 | 1713 | 1648 | ||||
| 4 | A1 | 1559 | 1499 | ||||
| 5 | A1 | 1191 | 1146 | ||||
| 6 | A1 | 945 | 909 | ||||
| 7 | A2 | 1031 | 992 | ||||
| 8 | A2 | 794 | 764 | ||||
| 9 | B1 | 3144 | 3025 | ||||
| 10 | B1 | 1128 | 1085 | ||||
| 11 | B1 | 555 | 534 | ||||
| 12 | B2 | 3274 | 3150 | ||||
| 13 | B2 | 1098 | 1056 | ||||
| 14 | B2 | 1059 | 1019 | ||||
| 15 | B2 | 803 | 773 |
| A | B | C |
|---|---|---|
| 0.99060 | 0.72683 | 0.45771 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.864 |
| C2 | 0.000 | 0.653 | -0.502 |
| C3 | 0.000 | -0.653 | -0.502 |
| H4 | 0.000 | 1.589 | -1.045 |
| H5 | 0.000 | -1.589 | -1.045 |
| H6 | 0.916 | 0.000 | 1.465 |
| H7 | -0.916 | 0.000 | 1.465 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5136 | 1.5136 | 2.4835 | 2.4835 | 1.0954 | 1.0954 | C2 | 1.5136 | 1.3062 | 1.0822 | 2.3071 | 2.2656 | 2.2656 | C3 | 1.5136 | 1.3062 | 2.3071 | 1.0822 | 2.2656 | 2.2656 | H4 | 2.4835 | 1.0822 | 2.3071 | 3.1785 | 3.1085 | 3.1085 | H5 | 2.4835 | 2.3071 | 1.0822 | 3.1785 | 3.1085 | 3.1085 | H6 | 1.0954 | 2.2656 | 2.2656 | 3.1085 | 3.1085 | 1.8314 | H7 | 1.0954 | 2.2656 | 2.2656 | 3.1085 | 3.1085 | 1.8314 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.439 | C1 | C2 | H4 | 145.671 | |
| C1 | C3 | C2 | 64.439 | C1 | C3 | H5 | 145.671 | |
| C2 | C1 | C3 | 51.121 | C2 | C1 | H6 | 119.676 | |
| C2 | C1 | H7 | 119.676 | C2 | C3 | H5 | 149.889 | |
| C3 | C1 | H6 | 119.676 | C3 | C1 | H7 | 119.676 | |
| C3 | C2 | H4 | 149.889 | H6 | C1 | H7 | 113.429 |
Electronic state