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 | -115.374689 |
Energy at 298.15K | -115.378866 |
HF Energy | -115.033693 |
Nuclear repulsion energy | 40.077143 |
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' | 3743 | 3601 | ||||
2 | A' | 3151 | 3032 | ||||
3 | A' | 3016 | 2901 | ||||
4 | A' | 1554 | 1495 | ||||
5 | A' | 1519 | 1461 | ||||
6 | A' | 1418 | 1364 | ||||
7 | A' | 1100 | 1059 | ||||
8 | A' | 1074 | 1033 | ||||
9 | A" | 3070 | 2954 | ||||
10 | A" | 1541 | 1483 | ||||
11 | A" | 1189 | 1144 | ||||
12 | A" | 349 | 335 |
A | B | C |
---|---|---|
4.21068 | 0.82031 | 0.79075 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.666 | 0.000 |
O2 | -0.047 | -0.761 | 0.000 |
H3 | -1.097 | 0.975 | 0.000 |
H4 | 0.439 | 1.084 | 0.896 |
H5 | 0.439 | 1.084 | -0.896 |
H6 | 0.881 | -1.050 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4268 | 1.0947 | 1.1019 | 1.1019 | 1.9509 | O2 | 1.4268 | 2.0286 | 2.1078 | 2.1078 | 0.9722 | H3 | 1.0947 | 2.0286 | 1.7823 | 1.7823 | 2.8309 | H4 | 1.1019 | 2.1078 | 1.7823 | 1.7917 | 2.3561 | H5 | 1.1019 | 2.1078 | 1.7823 | 1.7917 | 2.3561 | H6 | 1.9509 | 0.9722 | 2.8309 | 2.3561 | 2.3561 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.306 | O2 | C1 | H3 | 106.389 | |
O2 | C1 | H4 | 112.291 | O2 | C1 | H5 | 112.291 | |
H3 | C1 | H4 | 108.470 | H3 | C1 | H5 | 108.470 | |
H4 | C1 | H5 | 108.779 |
Electronic state