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 | -152.761058 |
Energy at 298.15K | -152.763297 |
HF Energy | -152.307525 |
Nuclear repulsion energy | 62.815913 |
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' | 894 | 843 | 2.74 | |||
2 | A' | 478 | 451 | 6.55 | |||
3 | A" | 3224 | 3038 | 2.37 | |||
4 | A" | 1510 | 1423 | 12.17 | |||
5 | A" | 989 | 932 | 0.62 | |||
6 | A" | 77 | 72 | 0.47 | |||
7 | A' | 3217 | 3031 | 7.32 | |||
8 | A' | 3112 | 2933 | 5.80 | |||
9 | A' | 2005 | 1889 | 170.18 | |||
10 | A' | 1511 | 1424 | 18.70 | |||
11 | A' | 1417 | 1335 | 10.01 | |||
12 | A' | 1084 | 1022 | 19.03 |
A | B | C |
---|---|---|
2.79374 | 0.33105 | 0.31318 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.973 | -0.661 | 0.000 |
C2 | 0.000 | 0.501 | 0.000 |
O3 | 1.186 | 0.467 | 0.000 |
H4 | -0.439 | -1.613 | 0.000 |
H5 | -1.607 | -0.580 | 0.881 |
H6 | -1.607 | -0.580 | -0.881 |
C1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5156 | 2.4360 | 1.0908 | 1.0888 | 1.0888 | C2 | 1.5156 | 1.1867 | 2.1585 | 2.1278 | 2.1278 | O3 | 2.4360 | 1.1867 | 2.6390 | 3.1106 | 3.1106 | H4 | 1.0908 | 2.1585 | 2.6390 | 1.7912 | 1.7912 | H5 | 1.0888 | 2.1278 | 3.1106 | 1.7912 | 1.7618 | H6 | 1.0888 | 2.1278 | 3.1106 | 1.7912 | 1.7618 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 128.280 | C2 | C1 | H4 | 110.762 | |
C2 | C1 | H5 | 108.458 | C2 | C1 | H6 | 108.458 | |
H4 | C1 | H5 | 110.533 | H4 | C1 | H6 | 110.533 | |
H5 | C1 | H6 | 108.011 |
Electronic state