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 | -264.490011 |
Energy at 298.15K | -264.493743 |
HF Energy | -263.726065 |
Nuclear repulsion energy | 122.910509 |
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 | 3858 | 3741 | ||||
2 | A1 | 1850 | 1794 | ||||
3 | A1 | 1322 | 1282 | ||||
4 | A1 | 971 | 941 | ||||
5 | A1 | 549 | 532 | ||||
6 | A2 | 519 | 504 | ||||
7 | B1 | 787 | 763 | ||||
8 | B1 | 603 | 585 | ||||
9 | B2 | 3855 | 3738 | ||||
10 | B2 | 1483 | 1438 | ||||
11 | B2 | 1186 | 1150 | ||||
12 | B2 | 599 | 581 |
A | B | C |
---|---|---|
0.39396 | 0.37654 | 0.19253 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.103 |
O2 | 0.000 | 0.000 | 1.313 |
O3 | 0.000 | 1.090 | -0.686 |
O4 | 0.000 | -1.090 | -0.686 |
H5 | 0.000 | 1.834 | -0.073 |
H6 | 0.000 | -1.834 | -0.073 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2101 | 1.3456 | 1.3456 | 1.8430 | 1.8430 | O2 | 1.2101 | 2.2772 | 2.2772 | 2.2996 | 2.2996 | O3 | 1.3456 | 2.2772 | 2.1794 | 0.9646 | 2.9877 | O4 | 1.3456 | 2.2772 | 2.1794 | 2.9877 | 0.9646 | H5 | 1.8430 | 2.2996 | 0.9646 | 2.9877 | 3.6690 | H6 | 1.8430 | 2.2996 | 2.9877 | 0.9646 | 3.6690 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 104.626 | C1 | O4 | H6 | 104.626 | |
O2 | C1 | O3 | 125.921 | O2 | C1 | O4 | 125.921 | |
O3 | C1 | O4 | 108.158 |