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 | -152.476382 |
Energy at 298.15K | -152.479294 |
HF Energy | -152.068534 |
Counterpoise corrected energy | -76.030310 |
CP Energy at 298.15K | -76.032911 |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 36.451550 |
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' | 3979 | 3742 | 124.80 | |||
2 | A' | 3862 | 3632 | 14.26 | |||
3 | A' | 3788 | 3563 | 260.30 | |||
4 | A' | 1658 | 1560 | 64.65 | |||
5 | A' | 1637 | 1540 | 109.87 | |||
6 | A' | 372 | 350 | 128.14 | |||
7 | A' | 202 | 190 | 171.71 | |||
8 | A' | 171 | 161 | 131.48 | |||
9 | A" | 4001 | 3763 | 95.84 | |||
10 | A" | 676 | 636 | 192.86 | |||
11 | A" | 178 | 168 | 67.80 | |||
12 | A" | 144 | 135 | 143.04 |
A | B | C |
---|---|---|
7.49623 | 0.21229 | 0.21194 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.090 | 0.582 | 0.000 |
O2 | 0.002 | 1.546 | 0.000 |
O3 | 0.002 | -1.430 | 0.000 |
H4 | 0.898 | 1.897 | 0.000 |
H5 | -0.507 | -1.706 | 0.771 |
H6 | -0.507 | -1.706 | -0.771 |
H1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
H1 | 0.9681 | 2.0136 | 1.5431 | 2.4873 | 2.4873 | O2 | 0.9681 | 2.9757 | 0.9624 | 3.3809 | 3.3809 | O3 | 2.0136 | 2.9757 | 3.4450 | 0.9644 | 0.9644 | H4 | 1.5431 | 0.9624 | 3.4450 | 3.9433 | 3.9433 | H5 | 2.4873 | 3.3809 | 0.9644 | 3.9433 | 1.5421 | H6 | 2.4873 | 3.3809 | 0.9644 | 3.9433 | 1.5421 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 106.135 | H1 | O3 | H5 | 108.033 | |
H1 | O3 | H6 | 108.033 | O2 | H1 | O3 | 172.252 | |
H5 | O3 | H6 | 106.164 |