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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2v | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -116.265994 |
| Energy at 298.15K | -116.269210 |
| HF Energy | -115.833182 |
| Nuclear repulsion energy | 63.772167 |
| 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 | 3409 | 3172 | 0.16 | |||
| 2 | A1 | 3161 | 2942 | 57.77 | |||
| 3 | A1 | 1765 | 1643 | 19.22 | |||
| 4 | A1 | 1584 | 1474 | 3.41 | |||
| 5 | A1 | 1202 | 1118 | 0.03 | |||
| 6 | A1 | 961 | 894 | 4.43 | |||
| 7 | A2 | 1043 | 971 | 0.00 | |||
| 8 | A2 | 826 | 769 | 0.00 | |||
| 9 | B1 | 3234 | 3009 | 43.23 | |||
| 10 | B1 | 1145 | 1065 | 1.64 | |||
| 11 | B1 | 565 | 526 | 105.14 | |||
| 12 | B2 | 3364 | 3130 | 0.29 | |||
| 13 | B2 | 1122 | 1044 | 30.31 | |||
| 14 | B2 | 1081 | 1006 | 26.95 | |||
| 15 | B2 | 821 | 764 | 17.44 |
| A | B | C |
|---|---|---|
| 1.00313 | 0.73077 | 0.46139 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.863 |
| C2 | 0.000 | 0.649 | -0.501 |
| C3 | 0.000 | -0.649 | -0.501 |
| H4 | 0.000 | 1.577 | -1.040 |
| H5 | 0.000 | -1.577 | -1.040 |
| H6 | 0.910 | 0.000 | 1.456 |
| H7 | -0.910 | 0.000 | 1.456 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5110 | 1.5110 | 2.4714 | 2.4714 | 1.0857 | 1.0857 | C2 | 1.5110 | 1.2990 | 1.0726 | 2.2907 | 2.2535 | 2.2535 | C3 | 1.5110 | 1.2990 | 2.2907 | 1.0726 | 2.2535 | 2.2535 | H4 | 2.4714 | 1.0726 | 2.2907 | 3.1540 | 3.0889 | 3.0889 | H5 | 2.4714 | 2.2907 | 1.0726 | 3.1540 | 3.0889 | 3.0889 | H6 | 1.0857 | 2.2535 | 2.2535 | 3.0889 | 3.0889 | 1.8195 | H7 | 1.0857 | 2.2535 | 2.2535 | 3.0889 | 3.0889 | 1.8195 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.543 | C1 | C2 | H4 | 145.603 | |
| C1 | C3 | C2 | 64.543 | C1 | C3 | H5 | 145.603 | |
| C2 | C1 | C3 | 50.915 | C2 | C1 | H6 | 119.520 | |
| C2 | C1 | H7 | 119.520 | C2 | C3 | H5 | 149.854 | |
| C3 | C1 | H6 | 119.520 | C3 | C1 | H7 | 119.520 | |
| C3 | C2 | H4 | 149.854 | H6 | C1 | H7 | 113.853 |