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 | -139.895975 |
Energy at 298.15K | -139.898232 |
HF Energy | -139.191610 |
Nuclear repulsion energy | 56.108319 |
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 | 2486 | 2486 | ||||
2 | A1 | 2065 | 2065 | ||||
3 | A1 | 1107 | 1107 | ||||
4 | A1 | 702 | 702 | ||||
5 | E | 2565 | 2565 | ||||
5 | E | 2565 | 2565 | ||||
6 | E | 1146 | 1146 | ||||
6 | E | 1146 | 1146 | ||||
7 | E | 832 | 832 | ||||
7 | E | 832 | 832 | ||||
8 | E | 302 | 302 | ||||
8 | E | 302 | 302 |
A | B | C |
---|---|---|
4.08724 | 0.28568 | 0.28568 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.359 |
C2 | 0.000 | 0.000 | 0.187 |
O3 | 0.000 | 0.000 | 1.329 |
H4 | 0.000 | 1.168 | -1.651 |
H5 | 1.011 | -0.584 | -1.651 |
H6 | -1.011 | -0.584 | -1.651 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5464 | 2.6880 | 1.2039 | 1.2039 | 1.2039 | C2 | 1.5464 | 1.1416 | 2.1779 | 2.1779 | 2.1779 | O3 | 2.6880 | 1.1416 | 3.2006 | 3.2006 | 3.2006 | H4 | 1.2039 | 2.1779 | 3.2006 | 2.0230 | 2.0230 | H5 | 1.2039 | 2.1779 | 3.2006 | 2.0230 | 2.0230 | H6 | 1.2039 | 2.1779 | 3.2006 | 2.0230 | 2.0230 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 104.029 | |
C2 | B1 | H5 | 104.029 | C2 | B1 | H6 | 104.029 | |
H4 | B1 | H5 | 114.321 | H4 | B1 | H6 | 114.321 | |
H5 | B1 | H6 | 114.321 |