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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 | -116.272184 |
| Energy at 298.15K | -116.275375 |
| HF Energy | -115.842012 |
| Nuclear repulsion energy | 63.509903 |
| 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 | 3311 | 3169 | 0.01 | |||
| 2 | A1 | 3068 | 2937 | 58.97 | |||
| 3 | A1 | 1710 | 1637 | 15.12 | |||
| 4 | A1 | 1544 | 1478 | 1.13 | |||
| 5 | A1 | 1180 | 1129 | 0.22 | |||
| 6 | A1 | 936 | 896 | 5.02 | |||
| 7 | A2 | 1027 | 983 | 0.00 | |||
| 8 | A2 | 819 | 784 | 0.00 | |||
| 9 | B1 | 3139 | 3005 | 49.21 | |||
| 10 | B1 | 1119 | 1071 | 1.44 | |||
| 11 | B1 | 578 | 554 | 87.77 | |||
| 12 | B2 | 3264 | 3125 | 0.03 | |||
| 13 | B2 | 1085 | 1038 | 36.67 | |||
| 14 | B2 | 1046 | 1002 | 25.72 | |||
| 15 | B2 | 803 | 769 | 16.52 |
| A | B | C |
|---|---|---|
| 0.99553 | 0.72460 | 0.45792 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.867 |
| C2 | 0.000 | 0.651 | -0.503 |
| C3 | 0.000 | -0.651 | -0.503 |
| H4 | 0.000 | 1.585 | -1.045 |
| H5 | 0.000 | -1.585 | -1.045 |
| H6 | 0.916 | 0.000 | 1.462 |
| H7 | -0.916 | 0.000 | 1.462 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5163 | 1.5163 | 2.4835 | 2.4835 | 1.0928 | 1.0928 | C2 | 1.5163 | 1.3025 | 1.0799 | 2.3010 | 2.2637 | 2.2637 | C3 | 1.5163 | 1.3025 | 2.3010 | 1.0799 | 2.2637 | 2.2637 | H4 | 2.4835 | 1.0799 | 2.3010 | 3.1696 | 3.1047 | 3.1047 | H5 | 2.4835 | 2.3010 | 1.0799 | 3.1696 | 3.1047 | 3.1047 | H6 | 1.0928 | 2.2637 | 2.2637 | 3.1047 | 3.1047 | 1.8327 | H7 | 1.0928 | 2.2637 | 2.2637 | 3.1047 | 3.1047 | 1.8327 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.565 | C1 | C2 | H4 | 145.608 | |
| C1 | C3 | C2 | 64.565 | C1 | C3 | H5 | 145.608 | |
| C2 | C1 | C3 | 50.871 | C2 | C1 | H6 | 119.480 | |
| C2 | C1 | H7 | 119.480 | C2 | C3 | H5 | 149.827 | |
| C3 | C1 | H6 | 119.480 | C3 | C1 | H7 | 119.480 | |
| C3 | C2 | H4 | 149.827 | H6 | C1 | H7 | 113.960 |
Electronic state