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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 | -116.067178 |
| Energy at 298.15K | -116.070344 |
| HF Energy | -115.762928 |
| Nuclear repulsion energy | 62.657844 |
| 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 | 3308 | 3188 | 0.03 | |||
| 2 | A1 | 3085 | 2973 | 38.25 | |||
| 3 | A1 | 1675 | 1614 | 12.74 | |||
| 4 | A1 | 1563 | 1506 | 0.84 | |||
| 5 | A1 | 1152 | 1110 | 0.11 | |||
| 6 | A1 | 937 | 903 | 3.16 | |||
| 7 | A2 | 1032 | 994 | 0.00 | |||
| 8 | A2 | 794 | 765 | 0.00 | |||
| 9 | B1 | 3158 | 3043 | 50.55 | |||
| 10 | B1 | 1127 | 1086 | 1.45 | |||
| 11 | B1 | 573 | 552 | 91.32 | |||
| 12 | B2 | 3261 | 3142 | 0.51 | |||
| 13 | B2 | 1135 | 1094 | 19.48 | |||
| 14 | B2 | 1095 | 1055 | 40.99 | |||
| 15 | B2 | 740 | 713 | 9.84 |
| A | B | C |
|---|---|---|
| 0.97680 | 0.69860 | 0.44372 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.886 |
| C2 | 0.000 | 0.660 | -0.513 |
| C3 | 0.000 | -0.660 | -0.513 |
| H4 | 0.000 | 1.590 | -1.066 |
| H5 | 0.000 | -1.590 | -1.066 |
| H6 | 0.918 | 0.000 | 1.482 |
| H7 | -0.918 | 0.000 | 1.482 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5468 | 1.5468 | 2.5178 | 2.5178 | 1.0946 | 1.0946 | C2 | 1.5468 | 1.3205 | 1.0821 | 2.3175 | 2.2932 | 2.2932 | C3 | 1.5468 | 1.3205 | 2.3175 | 1.0821 | 2.2932 | 2.2932 | H4 | 2.5178 | 1.0821 | 2.3175 | 3.1806 | 3.1408 | 3.1408 | H5 | 2.5178 | 2.3175 | 1.0821 | 3.1806 | 3.1408 | 3.1408 | H6 | 1.0946 | 2.2932 | 2.2932 | 3.1408 | 3.1408 | 1.8359 | H7 | 1.0946 | 2.2932 | 2.2932 | 3.1408 | 3.1408 | 1.8359 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.733 | C1 | C2 | H4 | 146.006 | |
| C1 | C3 | C2 | 64.733 | C1 | C3 | H5 | 146.006 | |
| C2 | C1 | C3 | 50.534 | C2 | C1 | H6 | 119.509 | |
| C2 | C1 | H7 | 119.509 | C2 | C3 | H5 | 149.261 | |
| C3 | C1 | H6 | 119.509 | C3 | C1 | H7 | 119.509 | |
| C3 | C2 | H4 | 149.261 | H6 | C1 | H7 | 113.996 |
Electronic state