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 | 2B2 |
hartrees | |
---|---|
Energy at 0K | -27.077828 |
Energy at 298.15K | -27.080632 |
HF Energy | -26.907011 |
Nuclear repulsion energy | 10.374677 |
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 | 2650 | 2548 | ||||
2 | A1 | 2164 | 2081 | ||||
3 | A1 | 1414 | 1360 | ||||
4 | A1 | 1020 | 980 | ||||
5 | A2 | 815 | 783 | ||||
6 | B1 | 2773 | 2666 | ||||
7 | B1 | 1059 | 1018 | ||||
8 | B2 | 2063 | 1984 | ||||
9 | B2 | 719 | 691 |
A | B | C |
---|---|---|
5.91311 | 4.53502 | 3.06308 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.152 |
H2 | 0.000 | 0.514 | -1.029 |
H3 | 0.000 | -0.514 | -1.029 |
H4 | -1.073 | 0.000 | 0.649 |
H5 | 1.073 | 0.000 | 0.649 |
B1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
B1 | 1.2882 | 1.2882 | 1.1822 | 1.1822 | H2 | 1.2882 | 1.0278 | 2.0572 | 2.0572 | H3 | 1.2882 | 1.0278 | 2.0572 | 2.0572 | H4 | 1.1822 | 2.0572 | 2.0572 | 2.1450 | H5 | 1.1822 | 2.0572 | 2.0572 | 2.1450 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | H3 | 47.020 | H2 | B1 | H4 | 112.690 | |
H2 | B1 | H5 | 112.690 | H3 | B1 | H4 | 112.690 | |
H3 | B1 | H5 | 112.690 | H4 | B1 | H5 | 130.247 |