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 | -189.804078 |
Energy at 298.15K | -189.807790 |
HF Energy | -189.253865 |
Nuclear repulsion energy | 74.864204 |
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' | 3190 | 3044 | 12.13 | |||
2 | A' | 3080 | 2939 | 16.64 | |||
3 | A' | 1513 | 1444 | 8.25 | |||
4 | A' | 1481 | 1413 | 1.23 | |||
5 | A' | 1230 | 1174 | 6.43 | |||
6 | A' | 1145 | 1092 | 11.02 | |||
7 | A' | 965 | 921 | 15.31 | |||
8 | A' | 505 | 481 | 5.59 | |||
9 | A" | 3175 | 3029 | 18.95 | |||
10 | A" | 1496 | 1427 | 6.82 | |||
11 | A" | 1167 | 1113 | 1.83 | |||
12 | A" | 174 | 166 | 0.29 |
A | B | C |
---|---|---|
1.71944 | 0.38190 | 0.33255 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.997 | -0.467 | 0.000 |
O2 | 0.000 | 0.574 | 0.000 |
O3 | -1.212 | 0.040 | 0.000 |
H4 | 1.957 | 0.051 | 0.000 |
H5 | 0.879 | -1.078 | 0.898 |
H6 | 0.879 | -1.078 | -0.898 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4410 | 2.2658 | 1.0916 | 1.0924 | 1.0924 | O2 | 1.4410 | 1.3241 | 2.0261 | 2.0750 | 2.0750 | O3 | 2.2658 | 1.3241 | 3.1693 | 2.5350 | 2.5350 | H4 | 1.0916 | 2.0261 | 3.1693 | 1.8010 | 1.8010 | H5 | 1.0924 | 2.0750 | 2.5350 | 1.8010 | 1.7967 | H6 | 1.0924 | 2.0750 | 2.5350 | 1.8010 | 1.7967 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 109.984 | O2 | C1 | H4 | 105.433 | |
O2 | C1 | H5 | 109.206 | O2 | C1 | H6 | 109.206 | |
H4 | C1 | H5 | 111.098 | H4 | C1 | H6 | 111.098 | |
H5 | C1 | H6 | 110.641 |