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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -139.578437 |
Energy at 298.15K | -139.580717 |
HF Energy | -139.155129 |
Nuclear repulsion energy | 56.000360 |
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 | 2507 | 2507 | 7.79 | |||
2 | A1 | 2337 | 2337 | 375.46 | |||
3 | A1 | 1120 | 1120 | 27.11 | |||
4 | A1 | 670 | 670 | 22.16 | |||
5 | E | 2597 | 2597 | 64.07 | |||
5 | E | 2597 | 2597 | 64.07 | |||
6 | E | 1154 | 1154 | 0.09 | |||
6 | E | 1154 | 1154 | 0.09 | |||
7 | E | 852 | 852 | 0.56 | |||
7 | E | 852 | 852 | 0.56 | |||
8 | E | 308 | 308 | 12.09 | |||
8 | E | 308 | 308 | 12.09 |
A | B | C |
---|---|---|
3.98168 | 0.28215 | 0.28215 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.375 |
C2 | 0.000 | 0.000 | 0.204 |
O3 | 0.000 | 0.000 | 1.329 |
H4 | 0.000 | 1.183 | -1.660 |
H5 | 1.025 | -0.592 | -1.660 |
H6 | -1.025 | -0.592 | -1.660 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5791 | 2.7050 | 1.2171 | 1.2171 | 1.2171 | C2 | 1.5791 | 1.1259 | 2.2076 | 2.2076 | 2.2076 | O3 | 2.7050 | 1.1259 | 3.2152 | 3.2152 | 3.2152 | H4 | 1.2171 | 2.2076 | 3.2152 | 2.0496 | 2.0496 | H5 | 1.2171 | 2.2076 | 3.2152 | 2.0496 | 2.0496 | H6 | 1.2171 | 2.2076 | 3.2152 | 2.0496 | 2.0496 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.521 | |
C2 | B1 | H5 | 103.521 | C2 | B1 | H6 | 103.521 | |
H4 | B1 | H5 | 114.709 | H4 | B1 | H6 | 114.709 | |
H5 | B1 | H6 | 114.709 |