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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -262.637156 |
Energy at 298.15K | -262.640747 |
HF Energy | -262.158355 |
Nuclear repulsion energy | 119.487673 |
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 | 3515 | 3409 | ||||
2 | A1 | 1725 | 1673 | ||||
3 | A1 | 1292 | 1253 | ||||
4 | A1 | 886 | 859 | ||||
5 | A1 | 517 | 501 | ||||
6 | A2 | 491 | 476 | ||||
7 | B1 | 723 | 701 | ||||
8 | B1 | 586 | 568 | ||||
9 | B2 | 3513 | 3407 | ||||
10 | B2 | 1493 | 1448 | ||||
11 | B2 | 1055 | 1023 | ||||
12 | B2 | 572 | 555 |
A | B | C |
---|---|---|
0.37036 | 0.35795 | 0.18202 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.117 |
O2 | 0.000 | 0.000 | 1.355 |
O3 | 0.000 | 1.114 | -0.706 |
O4 | 0.000 | -1.114 | -0.706 |
H5 | 0.000 | 1.916 | -0.118 |
H6 | 0.000 | -1.916 | -0.118 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2383 | 1.3850 | 1.3850 | 1.9299 | 1.9299 | O2 | 1.2383 | 2.3431 | 2.3431 | 2.4162 | 2.4162 | O3 | 1.3850 | 2.3431 | 2.2280 | 0.9946 | 3.0863 | O4 | 1.3850 | 2.3431 | 2.2280 | 3.0863 | 0.9946 | H5 | 1.9299 | 2.4162 | 0.9946 | 3.0863 | 3.8313 | H6 | 1.9299 | 2.4162 | 3.0863 | 0.9946 | 3.8313 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 107.249 | C1 | O4 | H6 | 107.249 | |
O2 | C1 | O3 | 126.458 | O2 | C1 | O4 | 126.458 | |
O3 | C1 | O4 | 107.084 |