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 | -151.611504 |
Energy at 298.15K | -151.616200 |
HF Energy | -151.481732 |
Nuclear repulsion energy | 72.944179 |
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' | 3860 | 3860 | ||||
2 | A' | 3466 | 3466 | ||||
3 | A' | 3327 | 3327 | ||||
4 | A' | 1730 | 1730 | ||||
5 | A' | 1682 | 1682 | ||||
6 | A' | 1626 | 1626 | ||||
7 | A' | 1403 | 1403 | ||||
8 | A' | 1194 | 1194 | ||||
9 | A' | 1106 | 1106 | ||||
10 | A' | 674 | 674 | ||||
11 | A' | 390 | 390 | ||||
12 | A" | 3637 | 3637 | ||||
13 | A" | 3434 | 3434 | ||||
14 | A" | 1406 | 1406 | ||||
15 | A" | 1240 | 1240 | ||||
16 | A" | 872 | 872 | ||||
17 | A" | 343 | 343 | ||||
18 | A" | 141 | 141 |
A | B | C |
---|---|---|
1.17976 | 0.31588 | 0.27678 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.135 | -0.381 | 0.000 |
C2 | 0.000 | 0.555 | 0.000 |
C3 | 1.305 | -0.250 | 0.000 |
H4 | -1.920 | 0.267 | 0.000 |
H5 | -0.028 | 1.218 | 0.898 |
H6 | -0.028 | 1.218 | -0.898 |
H7 | 1.613 | -0.741 | -0.932 |
H8 | 1.613 | -0.741 | 0.932 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4718 | 2.4442 | 1.0176 | 2.1422 | 2.1422 | 2.9245 | 2.9245 | C2 | 1.4718 | 1.5340 | 1.9413 | 1.1162 | 1.1162 | 2.2696 | 2.2696 | C3 | 2.4442 | 1.5340 | 3.2663 | 2.1774 | 2.1774 | 1.0972 | 1.0972 | H4 | 1.0176 | 1.9413 | 3.2663 | 2.2994 | 2.2994 | 3.7903 | 3.7903 | H5 | 2.1422 | 1.1162 | 2.1774 | 2.2994 | 1.7953 | 3.1432 | 2.5561 | H6 | 2.1422 | 1.1162 | 2.1774 | 2.2994 | 1.7953 | 2.5561 | 3.1432 | H7 | 2.9245 | 2.2696 | 1.0972 | 3.7903 | 3.1432 | 2.5561 | 1.8640 | H8 | 2.9245 | 2.2696 | 1.0972 | 3.7903 | 2.5561 | 3.1432 | 1.8640 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 108.794 | O1 | C2 | H5 | 110.990 | |
O1 | C2 | H6 | 110.990 | C2 | O1 | H4 | 100.906 | |
C2 | C3 | H7 | 118.267 | C2 | C3 | H8 | 118.267 | |
C3 | C2 | H5 | 109.485 | C3 | C2 | H6 | 109.485 | |
H5 | C2 | H6 | 107.071 | H7 | C3 | H8 | 116.298 |