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 | -138.741898 |
Energy at 298.15K | -138.744489 |
HF Energy | -138.456520 |
Nuclear repulsion energy | 53.298616 |
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 | 3087 | 2927 | 0.18 | |||
2 | A1 | 1955 | 1853 | 35.00 | |||
3 | A1 | 1459 | 1383 | 35.67 | |||
4 | A1 | 817 | 774 | 0.56 | |||
5 | E | 3161 | 2997 | 1.82 | |||
5 | E | 3161 | 2997 | 1.82 | |||
6 | E | 1565 | 1484 | 9.24 | |||
6 | E | 1565 | 1484 | 9.24 | |||
7 | E | 1000 | 948 | 24.57 | |||
7 | E | 1000 | 948 | 24.57 | |||
8 | E | 371 | 352 | 4.06 | |||
8 | E | 371 | 352 | 4.06 |
A | B | C |
---|---|---|
5.30262 | 0.25497 | 0.25497 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.316 |
B2 | 0.000 | 0.000 | 0.231 |
O3 | 0.000 | 0.000 | 1.481 |
H4 | 0.000 | 1.025 | -1.702 |
H5 | 0.888 | -0.513 | -1.702 |
H6 | -0.888 | -0.513 | -1.702 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5472 | 2.7965 | 1.0958 | 1.0957 | 1.0957 | B2 | 1.5472 | 1.2493 | 2.1886 | 2.1886 | 2.1886 | O3 | 2.7965 | 1.2493 | 3.3439 | 3.3439 | 3.3439 | H4 | 1.0958 | 2.1886 | 3.3439 | 1.7761 | 1.7761 | H5 | 1.0957 | 2.1886 | 3.3439 | 1.7761 | 1.7761 | H6 | 1.0957 | 2.1886 | 3.3439 | 1.7761 | 1.7761 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.640 | |
B2 | C1 | H5 | 110.640 | B2 | C1 | H6 | 110.640 | |
H4 | C1 | H5 | 108.277 | H4 | C1 | H6 | 108.277 | |
H5 | C1 | H6 | 108.277 |