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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 | -116.436401 |
| Energy at 298.15K | -116.439652 |
| HF Energy | -115.863604 |
| Nuclear repulsion energy | 64.089999 |
| 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 | 3372 | 3372 | 0.62 | |||
| 2 | A1 | 3116 | 3116 | 55.70 | |||
| 3 | A1 | 1749 | 1749 | 17.18 | |||
| 4 | A1 | 1552 | 1552 | 0.86 | |||
| 5 | A1 | 1187 | 1187 | 0.01 | |||
| 6 | A1 | 946 | 946 | 4.24 | |||
| 7 | A2 | 1041 | 1041 | 0.00 | |||
| 8 | A2 | 874 | 874 | 0.00 | |||
| 9 | B1 | 3188 | 3188 | 33.17 | |||
| 10 | B1 | 1129 | 1129 | 1.67 | |||
| 11 | B1 | 604 | 604 | 84.52 | |||
| 12 | B2 | 3327 | 3327 | 1.28 | |||
| 13 | B2 | 1101 | 1101 | 23.12 | |||
| 14 | B2 | 1066 | 1066 | 29.25 | |||
| 15 | B2 | 826 | 826 | 17.81 |
| A | B | C |
|---|---|---|
| 1.01520 | 0.73690 | 0.46634 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.859 |
| C2 | 0.000 | 0.644 | -0.499 |
| C3 | 0.000 | -0.644 | -0.499 |
| H4 | 0.000 | 1.572 | -1.034 |
| H5 | 0.000 | -1.572 | -1.034 |
| H6 | 0.909 | 0.000 | 1.450 |
| H7 | -0.909 | 0.000 | 1.450 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5032 | 1.5032 | 2.4607 | 2.4607 | 1.0842 | 1.0842 | C2 | 1.5032 | 1.2884 | 1.0708 | 2.2795 | 2.2448 | 2.2448 | C3 | 1.5032 | 1.2884 | 2.2795 | 1.0708 | 2.2448 | 2.2448 | H4 | 2.4607 | 1.0708 | 2.2795 | 3.1432 | 3.0769 | 3.0769 | H5 | 2.4607 | 2.2795 | 1.0708 | 3.1432 | 3.0769 | 3.0769 | H6 | 1.0842 | 2.2448 | 2.2448 | 3.0769 | 3.0769 | 1.8186 | H7 | 1.0842 | 2.2448 | 2.2448 | 3.0769 | 3.0769 | 1.8186 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.624 | C1 | C2 | H4 | 145.372 | |
| C1 | C3 | C2 | 64.624 | C1 | C3 | H5 | 145.372 | |
| C2 | C1 | C3 | 50.752 | C2 | C1 | H6 | 119.477 | |
| C2 | C1 | H7 | 119.477 | C2 | C3 | H5 | 150.004 | |
| C3 | C1 | H6 | 119.477 | C3 | C1 | H7 | 119.477 | |
| C3 | C2 | H4 | 150.004 | H6 | C1 | H7 | 114.001 |