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 | -115.346136 |
Energy at 298.15K | -115.350328 |
HF Energy | -115.034102 |
Nuclear repulsion energy | 40.178478 |
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' | 3791 | 3575 | 23.35 | |||
2 | A' | 3222 | 3038 | 27.60 | |||
3 | A' | 3075 | 2900 | 49.82 | |||
4 | A' | 1578 | 1488 | 3.33 | |||
5 | A' | 1539 | 1451 | 6.66 | |||
6 | A' | 1418 | 1338 | 28.17 | |||
7 | A' | 1113 | 1050 | 0.93 | |||
8 | A' | 1084 | 1022 | 118.69 | |||
9 | A" | 3142 | 2963 | 66.61 | |||
10 | A" | 1565 | 1476 | 1.85 | |||
11 | A" | 1204 | 1135 | 0.65 | |||
12 | A" | 357 | 336 | 136.75 |
A | B | C |
---|---|---|
4.24282 | 0.82380 | 0.79407 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.046 | 0.662 | 0.000 |
O2 | -0.046 | -0.757 | 0.000 |
H3 | -1.093 | 0.968 | 0.000 |
H4 | 0.434 | 1.088 | 0.891 |
H5 | 0.434 | 1.088 | -0.891 |
H6 | 0.874 | -1.057 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4188 | 1.0906 | 1.0985 | 1.0985 | 1.9496 | O2 | 1.4188 | 2.0182 | 2.1043 | 2.1043 | 0.9680 | H3 | 1.0906 | 2.0182 | 1.7723 | 1.7723 | 2.8233 | H4 | 1.0985 | 2.1043 | 1.7723 | 1.7825 | 2.3635 | H5 | 1.0985 | 2.1043 | 1.7723 | 1.7825 | 2.3635 | H6 | 1.9496 | 0.9680 | 2.8233 | 2.3635 | 2.3635 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.039 | O2 | C1 | H3 | 106.336 | |
O2 | C1 | H4 | 112.806 | O2 | C1 | H5 | 112.806 | |
H3 | C1 | H4 | 108.114 | H3 | C1 | H5 | 108.114 | |
H4 | C1 | H5 | 108.454 |
Electronic state