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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -189.802706 |
Energy at 298.15K | -189.806400 |
HF Energy | -189.250125 |
Nuclear repulsion energy | 75.575267 |
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' | 3243 | 3072 | 6.97 | |||
2 | A' | 3115 | 2950 | 17.65 | |||
3 | A' | 1533 | 1452 | 16.53 | |||
4 | A' | 1498 | 1419 | 0.79 | |||
5 | A' | 1294 | 1225 | 87.03 | |||
6 | A' | 1226 | 1161 | 0.41 | |||
7 | A' | 974 | 923 | 16.71 | |||
8 | A' | 518 | 491 | 7.29 | |||
9 | A" | 3229 | 3058 | 13.12 | |||
10 | A" | 1520 | 1440 | 10.20 | |||
11 | A" | 1177 | 1115 | 0.64 | |||
12 | A" | 150 | 142 | 0.27 |
A | B | C |
---|---|---|
1.77420 | 0.38582 | 0.33746 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.986 | -0.490 | 0.000 |
O2 | 0.000 | 0.565 | 0.000 |
O3 | -1.197 | 0.074 | 0.000 |
H4 | 1.947 | 0.018 | 0.000 |
H5 | 0.857 | -1.093 | 0.897 |
H6 | 0.857 | -1.093 | -0.897 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4433 | 2.2538 | 1.0873 | 1.0881 | 1.0881 | O2 | 1.4433 | 1.2935 | 2.0224 | 2.0699 | 2.0699 | O3 | 2.2538 | 1.2935 | 3.1442 | 2.5259 | 2.5259 | H4 | 1.0873 | 2.0224 | 3.1442 | 1.7962 | 1.7962 | H5 | 1.0881 | 2.0699 | 2.5259 | 1.7962 | 1.7932 | H6 | 1.0881 | 2.0699 | 2.5259 | 1.7962 | 1.7932 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 110.760 | O2 | C1 | H4 | 105.239 | |
O2 | C1 | H5 | 108.897 | O2 | C1 | H6 | 108.897 | |
H4 | C1 | H5 | 111.314 | H4 | C1 | H6 | 111.314 | |
H5 | C1 | H6 | 110.969 |