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 | -152.726674 |
Energy at 298.15K | -152.728902 |
HF Energy | -152.296580 |
Nuclear repulsion energy | 62.709792 |
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' | 893 | 845 | 2.94 | |||
2 | A' | 475 | 450 | 6.21 | |||
3 | A" | 3184 | 3013 | 3.11 | |||
4 | A" | 1513 | 1432 | 11.72 | |||
5 | A" | 989 | 936 | 0.00 | |||
6 | A" | 77 | 73 | 0.65 | |||
7 | A' | 3182 | 3012 | 7.33 | |||
8 | A' | 3084 | 2919 | 3.82 | |||
9 | A' | 2027 | 1918 | 140.43 | |||
10 | A' | 1515 | 1434 | 17.07 | |||
11 | A' | 1417 | 1341 | 12.07 | |||
12 | A' | 1086 | 1028 | 17.95 |
A | B | C |
---|---|---|
2.76039 | 0.33081 | 0.31268 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.972 | -0.661 | 0.000 |
C2 | 0.000 | 0.505 | 0.000 |
O3 | 1.187 | 0.465 | 0.000 |
H4 | -0.434 | -1.616 | 0.000 |
H5 | -1.613 | -0.585 | 0.884 |
H6 | -1.613 | -0.585 | -0.884 |
C1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5187 | 2.4351 | 1.0958 | 1.0947 | 1.0947 | C2 | 1.5187 | 1.1874 | 2.1655 | 2.1385 | 2.1385 | O3 | 2.4351 | 1.1874 | 2.6381 | 3.1182 | 3.1182 | H4 | 1.0958 | 2.1655 | 2.6381 | 1.7981 | 1.7981 | H5 | 1.0947 | 2.1385 | 3.1182 | 1.7981 | 1.7687 | H6 | 1.0947 | 2.1385 | 3.1182 | 1.7981 | 1.7687 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 127.861 | C2 | C1 | H4 | 110.809 | |
C2 | C1 | H5 | 108.744 | C2 | C1 | H6 | 108.744 | |
H4 | C1 | H5 | 110.345 | H4 | C1 | H6 | 110.345 | |
H5 | C1 | H6 | 107.776 |
Electronic state