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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -152.469233 |
Energy at 298.15K | -152.472024 |
HF Energy | -152.061177 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 36.662534 |
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' | 3939 | 3752 | 75.72 | |||
2 | A' | 3836 | 3654 | 15.73 | |||
3 | A' | 3784 | 3604 | 229.17 | |||
4 | A' | 1713 | 1631 | 49.94 | |||
5 | A' | 1673 | 1594 | 64.27 | |||
6 | A' | 405 | 386 | 42.24 | |||
7 | A' | 195 | 186 | 39.71 | |||
8 | A' | 151 | 144 | 291.69 | |||
9 | A" | 3950 | 3763 | 60.25 | |||
10 | A" | 667 | 636 | 120.01 | |||
11 | A" | 174 | 166 | 116.51 | |||
12 | A" | 80 | 76 | 71.03 |
A | B | C |
---|---|---|
6.69417 | 0.21726 | 0.21662 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.170 | 0.536 | 0.000 |
O2 | 0.006 | 1.492 | 0.000 |
O3 | 0.006 | -1.400 | 0.000 |
H4 | 0.900 | 1.849 | 0.000 |
H5 | -0.581 | -1.560 | 0.752 |
H6 | -0.581 | -1.560 | -0.752 |
H1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
H1 | 0.9698 | 1.9432 | 1.5019 | 2.3502 | 2.3502 | O2 | 0.9698 | 2.8919 | 0.9629 | 3.1974 | 3.1974 | O3 | 1.9432 | 2.8919 | 3.3699 | 0.9667 | 0.9667 | H4 | 1.5019 | 0.9629 | 3.3699 | 3.7920 | 3.7920 | H5 | 2.3502 | 3.1974 | 0.9667 | 3.7920 | 1.5034 | H6 | 2.3502 | 3.1974 | 0.9667 | 3.7920 | 1.5034 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 101.993 | H1 | O3 | H5 | 102.492 | |
H1 | O3 | H6 | 102.492 | O2 | H1 | O3 | 165.358 | |
H5 | O3 | H6 | 102.079 |