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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -152.473949 |
Energy at 298.15K | -152.476726 |
HF Energy | -152.054213 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 36.588503 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3972 | 3767 | ||||
2 | A' | 3861 | 3662 | ||||
3 | A' | 3825 | 3628 | ||||
4 | A' | 1724 | 1636 | ||||
5 | A' | 1692 | 1605 | ||||
6 | A' | 419 | 397 | ||||
7 | A' | 201 | 190 | ||||
8 | A' | 142 | 134 | ||||
9 | A" | 3980 | 3775 | ||||
10 | A" | 644 | 611 | ||||
11 | A" | 166 | 157 | ||||
12 | A" | 88 | 84 |
A | B | C |
---|---|---|
6.76478 | 0.21436 | 0.21392 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.164 | 0.550 | 0.000 |
O2 | 0.006 | 1.504 | 0.000 |
O3 | 0.006 | -1.426 | 0.000 |
H4 | 0.888 | 1.887 | 0.000 |
H5 | -0.577 | -1.528 | 0.760 |
H6 | -0.577 | -1.528 | -0.760 |
H1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
H1 | 0.9666 | 1.9829 | 1.5201 | 2.3337 | 2.3337 | O2 | 0.9666 | 2.9303 | 0.9612 | 3.1798 | 3.1798 | O3 | 1.9829 | 2.9303 | 3.4285 | 0.9637 | 0.9637 | H4 | 1.5201 | 0.9612 | 3.4285 | 3.7928 | 3.7928 | H5 | 2.3337 | 3.1798 | 0.9637 | 3.7928 | 1.5200 | H6 | 2.3337 | 3.1798 | 0.9637 | 3.7928 | 1.5200 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 104.093 | H1 | O3 | H5 | 98.812 | |
H1 | O3 | H6 | 98.812 | O2 | H1 | O3 | 166.061 | |
H5 | O3 | H6 | 104.112 |