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 | -188.869637 |
Energy at 298.15K | -188.872410 |
HF Energy | -188.493613 |
Nuclear repulsion energy | 68.985715 |
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 | 3160 | 3002 | 9.42 | |||
2 | A1 | 1589 | 1510 | 0.91 | |||
3 | A1 | 1115 | 1059 | 6.64 | |||
4 | A1 | 687 | 652 | 1.51 | |||
5 | A2 | 996 | 946 | 0.00 | |||
6 | B1 | 3280 | 3116 | 29.79 | |||
7 | B1 | 1161 | 1103 | 5.78 | |||
8 | B2 | 1283 | 1219 | 0.47 | |||
9 | B2 | 863 | 820 | 27.83 |
A | B | C |
---|---|---|
0.89906 | 0.71766 | 0.43495 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.765 |
H2 | 0.929 | 0.000 | 1.329 |
H3 | -0.929 | 0.000 | 1.329 |
O4 | 0.000 | 0.825 | -0.453 |
O5 | 0.000 | -0.825 | -0.453 |
C1 | H2 | H3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.0872 | 1.0872 | 1.4712 | 1.4712 | H2 | 1.0872 | 1.8589 | 2.1729 | 2.1729 | H3 | 1.0872 | 1.8589 | 2.1729 | 2.1729 | O4 | 1.4712 | 2.1729 | 2.1729 | 1.6491 | O5 | 1.4712 | 2.1729 | 2.1729 | 1.6491 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | O5 | 55.914 | C1 | O5 | O4 | 55.914 | |
H2 | C1 | H3 | 117.490 | H2 | C1 | O4 | 115.449 | |
H2 | C1 | O5 | 115.449 | H3 | C1 | O4 | 115.449 | |
H3 | C1 | O5 | 115.449 | O4 | C1 | O5 | 68.173 |