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 | -115.459054 |
Energy at 298.15K | -115.463239 |
HF Energy | -115.074827 |
Nuclear repulsion energy | 40.334062 |
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' | 3924 | 3744 | 20.69 | |||
2 | A' | 3144 | 2999 | 35.31 | |||
3 | A' | 3018 | 2880 | 56.55 | |||
4 | A' | 1536 | 1466 | 4.00 | |||
5 | A' | 1518 | 1449 | 7.82 | |||
6 | A' | 1417 | 1352 | 26.75 | |||
7 | A' | 1115 | 1063 | 6.78 | |||
8 | A' | 1094 | 1044 | 101.25 | |||
9 | A" | 3069 | 2929 | 74.98 | |||
10 | A" | 1516 | 1446 | 1.59 | |||
11 | A" | 1197 | 1142 | 1.76 | |||
12 | A" | 342 | 327 | 119.62 |
A | B | C |
---|---|---|
4.25242 | 0.83034 | 0.80091 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.660 | 0.000 |
O2 | -0.047 | -0.757 | 0.000 |
H3 | -1.092 | 0.979 | 0.000 |
H4 | 0.439 | 1.078 | 0.893 |
H5 | 0.439 | 1.078 | -0.893 |
H6 | 0.870 | -1.033 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4172 | 1.0929 | 1.0998 | 1.0998 | 1.9246 | O2 | 1.4172 | 2.0266 | 2.0983 | 2.0983 | 0.9570 | H3 | 1.0929 | 2.0266 | 1.7759 | 1.7759 | 2.8097 | H4 | 1.0998 | 2.0983 | 1.7759 | 1.7870 | 2.3317 | H5 | 1.0998 | 2.0983 | 1.7759 | 1.7870 | 2.3317 | H6 | 1.9246 | 0.9570 | 2.8097 | 2.3317 | 2.3317 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 106.704 | O2 | C1 | H3 | 106.975 | |
O2 | C1 | H4 | 112.340 | O2 | C1 | H5 | 112.340 | |
H3 | C1 | H4 | 108.174 | H3 | C1 | H5 | 108.174 | |
H4 | C1 | H5 | 108.667 |