| |
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 | -115.454441 |
| Energy at 298.15K | -115.457669 |
| HF Energy | -115.160232 |
| Nuclear repulsion energy | 62.967379 |
| 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 | 3363 | 3363 | 0.21 | |||
| 2 | A1 | 3145 | 3145 | 29.61 | |||
| 3 | A1 | 1705 | 1705 | 10.42 | |||
| 4 | A1 | 1589 | 1589 | 0.92 | |||
| 5 | A1 | 1138 | 1138 | 1.18 | |||
| 6 | A1 | 937 | 937 | 2.16 | |||
| 7 | A2 | 1059 | 1059 | 0.00 | |||
| 8 | A2 | 862 | 862 | 0.00 | |||
| 9 | B1 | 3226 | 3226 | 35.94 | |||
| 10 | B1 | 1133 | 1133 | 2.39 | |||
| 11 | B1 | 628 | 628 | 98.06 | |||
| 12 | B2 | 3314 | 3314 | 0.00 | |||
| 13 | B2 | 1141 | 1141 | 1.46 | |||
| 14 | B2 | 1115 | 1115 | 65.32 | |||
| 15 | B2 | 727 | 727 | 8.32 |
| A | B | C |
|---|---|---|
| 0.99603 | 0.69793 | 0.44737 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.890 |
| C2 | 0.000 | 0.653 | -0.513 |
| C3 | 0.000 | -0.653 | -0.513 |
| H4 | 0.000 | 1.574 | -1.064 |
| H5 | 0.000 | -1.574 | -1.064 |
| H6 | 0.918 | 0.000 | 1.471 |
| H7 | -0.918 | 0.000 | 1.471 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5479 | 1.5479 | 2.5089 | 2.5089 | 1.0861 | 1.0861 | C2 | 1.5479 | 1.3061 | 1.0727 | 2.2937 | 2.2815 | 2.2815 | C3 | 1.5479 | 1.3061 | 2.2937 | 1.0727 | 2.2815 | 2.2815 | H4 | 2.5089 | 1.0727 | 2.2937 | 3.1472 | 3.1214 | 3.1214 | H5 | 2.5089 | 2.2937 | 1.0727 | 3.1472 | 3.1214 | 3.1214 | H6 | 1.0861 | 2.2815 | 2.2815 | 3.1214 | 3.1214 | 1.8358 | H7 | 1.0861 | 2.2815 | 2.2815 | 3.1214 | 3.1214 | 1.8358 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 65.046 | C1 | C2 | H4 | 145.839 | |
| C1 | C3 | C2 | 65.046 | C1 | C3 | H5 | 145.839 | |
| C2 | C1 | C3 | 49.908 | C2 | C1 | H6 | 118.990 | |
| C2 | C1 | H7 | 118.990 | C2 | C3 | H5 | 149.115 | |
| C3 | C1 | H6 | 118.990 | C3 | C1 | H7 | 118.990 | |
| C3 | C2 | H4 | 149.115 | H6 | C1 | H7 | 115.371 |