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 | -264.695596 |
Energy at 298.15K | -264.690995 |
HF Energy | -263.642556 |
Nuclear repulsion energy | 125.565142 |
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 | 4100 | 4100 | 30.71 | |||
2 | A1 | 2034 | 2034 | 718.94 | |||
3 | A1 | 1436 | 1436 | 40.21 | |||
4 | A1 | 1087 | 1087 | 12.75 | |||
5 | A1 | 602 | 602 | 7.46 | |||
6 | A2 | 601 | 601 | 0.00 | |||
7 | B1 | 914 | 914 | 145.51 | |||
8 | B1 | 656 | 656 | 278.57 | |||
9 | B2 | 4098 | 4098 | 222.99 | |||
10 | B2 | 1628 | 1628 | 230.54 | |||
11 | B2 | 1324 | 1324 | 464.84 | |||
12 | B2 | 670 | 670 | 72.24 |
A | B | C |
---|---|---|
0.39526 | 0.37853 | 0.19336 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.094 |
O2 | 0.000 | 0.000 | 1.278 |
O3 | 0.000 | 1.074 | -0.662 |
O4 | 0.000 | -1.074 | -0.662 |
H5 | 0.000 | 1.834 | -0.100 |
H6 | 0.000 | -1.834 | -0.100 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1843 | 1.3127 | 1.3127 | 1.8439 | 1.8439 | O2 | 1.1843 | 2.2170 | 2.2170 | 2.2935 | 2.2935 | O3 | 1.3127 | 2.2170 | 2.1472 | 0.9454 | 2.9612 | O4 | 1.3127 | 2.2170 | 2.1472 | 2.9612 | 0.9454 | H5 | 1.8439 | 2.2935 | 0.9454 | 2.9612 | 3.6674 | H6 | 1.8439 | 2.2935 | 2.9612 | 0.9454 | 3.6674 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 108.384 | C1 | O4 | H6 | 108.384 | |
O2 | C1 | O3 | 125.131 | O2 | C1 | O4 | 125.131 | |
O3 | C1 | O4 | 109.739 |