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 | -138.723003 |
Energy at 298.15K | -138.725608 |
HF Energy | -138.457886 |
Nuclear repulsion energy | 53.611598 |
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 | 3091 | 2889 | 0.07 | |||
2 | A1 | 2034 | 1901 | 99.04 | |||
3 | A1 | 1471 | 1374 | 38.69 | |||
4 | A1 | 829 | 774 | 0.02 | |||
5 | E | 3159 | 2952 | 2.22 | |||
5 | E | 3159 | 2952 | 2.22 | |||
6 | E | 1566 | 1463 | 9.79 | |||
6 | E | 1566 | 1463 | 9.79 | |||
7 | E | 1007 | 941 | 29.61 | |||
7 | E | 1007 | 941 | 29.61 | |||
8 | E | 374 | 350 | 8.64 | |||
8 | E | 374 | 350 | 8.64 |
A | B | C |
---|---|---|
5.30883 | 0.25799 | 0.25799 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.309 |
B2 | 0.000 | 0.000 | 0.236 |
O3 | 0.000 | 0.000 | 1.470 |
H4 | 0.000 | 1.025 | -1.695 |
H5 | 0.888 | -0.512 | -1.695 |
H6 | -0.888 | -0.512 | -1.695 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5448 | 2.7787 | 1.0952 | 1.0952 | 1.0952 | B2 | 1.5448 | 1.2339 | 2.1862 | 2.1862 | 2.1862 | O3 | 2.7787 | 1.2339 | 3.3268 | 3.3268 | 3.3268 | H4 | 1.0952 | 2.1862 | 3.3268 | 1.7750 | 1.7750 | H5 | 1.0952 | 2.1862 | 3.3268 | 1.7750 | 1.7750 | H6 | 1.0952 | 2.1862 | 3.3268 | 1.7750 | 1.7750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.654 | |
B2 | C1 | H5 | 110.654 | B2 | C1 | H6 | 110.654 | |
H4 | C1 | H5 | 108.263 | H4 | C1 | H6 | 108.263 | |
H5 | C1 | H6 | 108.263 |