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 | -139.914900 |
Energy at 298.15K | -139.917430 |
HF Energy | -139.775589 |
Nuclear repulsion energy | 54.132480 |
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 | 3104 | 3104 | 0.01 | |||
2 | A1 | 2023 | 2023 | 131.52 | |||
3 | A1 | 1378 | 1378 | 16.00 | |||
4 | A1 | 823 | 823 | 0.01 | |||
5 | E | 3190 | 3190 | 1.35 | |||
5 | E | 3190 | 3190 | 1.35 | |||
6 | E | 1499 | 1499 | 6.00 | |||
6 | E | 1499 | 1499 | 6.00 | |||
7 | E | 936 | 936 | 24.41 | |||
7 | E | 936 | 936 | 24.41 | |||
8 | E | 357 | 357 | 9.55 | |||
8 | E | 357 | 357 | 9.55 |
A | B | C |
---|---|---|
5.34701 | 0.26302 | 0.26302 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.298 |
B2 | 0.000 | 0.000 | 0.239 |
O3 | 0.000 | 0.000 | 1.454 |
H4 | 0.000 | 1.021 | -1.679 |
H5 | 0.884 | -0.511 | -1.679 |
H6 | -0.884 | -0.511 | -1.679 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5371 | 2.7514 | 1.0901 | 1.0901 | 1.0901 | B2 | 1.5371 | 1.2143 | 2.1734 | 2.1734 | 2.1734 | O3 | 2.7514 | 1.2143 | 3.2952 | 3.2952 | 3.2952 | H4 | 1.0901 | 2.1734 | 3.2952 | 1.7687 | 1.7687 | H5 | 1.0901 | 2.1734 | 3.2952 | 1.7687 | 1.7687 | H6 | 1.0901 | 2.1734 | 3.2952 | 1.7687 | 1.7687 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.486 | |
B2 | C1 | H5 | 110.486 | B2 | C1 | H6 | 110.486 | |
H4 | C1 | H5 | 108.438 | H4 | C1 | H6 | 108.438 | |
H5 | C1 | H6 | 108.438 |