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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 | -116.447046 |
| Energy at 298.15K | -116.450253 |
| HF Energy | -115.864998 |
| Nuclear repulsion energy | 63.874660 |
| 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 | 3330 | 3206 | ||||
| 2 | A1 | 3091 | 2976 | ||||
| 3 | A1 | 1683 | 1621 | ||||
| 4 | A1 | 1533 | 1476 | ||||
| 5 | A1 | 1165 | 1122 | ||||
| 6 | A1 | 933 | 899 | ||||
| 7 | A2 | 1028 | 990 | ||||
| 8 | A2 | 837 | 806 | ||||
| 9 | B1 | 3149 | 3032 | ||||
| 10 | B1 | 1115 | 1074 | ||||
| 11 | B1 | 586 | 564 | ||||
| 12 | B2 | 3275 | 3153 | ||||
| 13 | B2 | 1081 | 1041 | ||||
| 14 | B2 | 1041 | 1003 | ||||
| 15 | B2 | 794 | 764 |
| A | B | C |
|---|---|---|
| 1.00430 | 0.73431 | 0.46310 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.862 |
| C2 | 0.000 | 0.649 | -0.500 |
| C3 | 0.000 | -0.649 | -0.500 |
| H4 | 0.000 | 1.576 | -1.035 |
| H5 | 0.000 | -1.576 | -1.035 |
| H6 | 0.910 | 0.000 | 1.450 |
| H7 | -0.910 | 0.000 | 1.450 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5084 | 1.5084 | 2.4662 | 2.4662 | 1.0836 | 1.0836 | C2 | 1.5084 | 1.2980 | 1.0704 | 2.2885 | 2.2473 | 2.2473 | C3 | 1.5084 | 1.2980 | 2.2885 | 1.0704 | 2.2473 | 2.2473 | H4 | 2.4662 | 1.0704 | 2.2885 | 3.1520 | 3.0800 | 3.0800 | H5 | 2.4662 | 2.2885 | 1.0704 | 3.1520 | 3.0800 | 3.0800 | H6 | 1.0836 | 2.2473 | 2.2473 | 3.0800 | 3.0800 | 1.8206 | H7 | 1.0836 | 2.2473 | 2.2473 | 3.0800 | 3.0800 | 1.8206 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.516 | C1 | C2 | H4 | 145.489 | |
| C1 | C3 | C2 | 64.516 | C1 | C3 | H5 | 145.489 | |
| C2 | C1 | C3 | 50.969 | C2 | C1 | H6 | 119.320 | |
| C2 | C1 | H7 | 119.320 | C2 | C3 | H5 | 149.995 | |
| C3 | C1 | H6 | 119.320 | C3 | C1 | H7 | 119.320 | |
| C3 | C2 | H4 | 149.995 | H6 | C1 | H7 | 114.296 |