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 | -139.659745 |
Energy at 298.15K | -139.662304 |
HF Energy | -139.236166 |
Nuclear repulsion energy | 53.893401 |
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 | 2957 | 0.23 | |||
2 | A1 | 2058 | 1969 | 160.94 | |||
3 | A1 | 1344 | 1286 | 8.67 | |||
4 | A1 | 822 | 786 | 0.05 | |||
5 | E | 3187 | 3049 | 1.06 | |||
5 | E | 3187 | 3049 | 1.06 | |||
6 | E | 1463 | 1400 | 4.96 | |||
6 | E | 1463 | 1400 | 4.96 | |||
7 | E | 925 | 885 | 20.94 | |||
7 | E | 925 | 885 | 20.94 | |||
8 | E | 371 | 355 | 9.88 | |||
8 | E | 371 | 355 | 9.88 |
A | B | C |
---|---|---|
5.20382 | 0.26079 | 0.26079 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.305 |
B2 | 0.000 | 0.000 | 0.247 |
O3 | 0.000 | 0.000 | 1.457 |
H4 | 0.000 | 1.035 | -1.687 |
H5 | 0.896 | -0.518 | -1.687 |
H6 | -0.896 | -0.518 | -1.687 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5528 | 2.7625 | 1.1030 | 1.1030 | 1.1030 | B2 | 1.5528 | 1.2097 | 2.1934 | 2.1934 | 2.1934 | O3 | 2.7625 | 1.2097 | 3.3096 | 3.3096 | 3.3096 | H4 | 1.1030 | 2.1934 | 3.3096 | 1.7929 | 1.7929 | H5 | 1.1030 | 2.1934 | 3.3096 | 1.7929 | 1.7929 | H6 | 1.1030 | 2.1934 | 3.3096 | 1.7929 | 1.7929 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.209 | |
B2 | C1 | H5 | 110.209 | B2 | C1 | H6 | 110.209 | |
H4 | C1 | H5 | 108.723 | H4 | C1 | H6 | 108.723 | |
H5 | C1 | H6 | 108.723 |