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 | -115.471037 |
Energy at 298.15K | -115.475206 |
HF Energy | -115.086604 |
Nuclear repulsion energy | 40.319789 |
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' | 3892 | 3715 | 21.10 | |||
2 | A' | 3167 | 3023 | 31.23 | |||
3 | A' | 3043 | 2904 | 54.58 | |||
4 | A' | 1540 | 1470 | 6.96 | |||
5 | A' | 1526 | 1456 | 6.20 | |||
6 | A' | 1405 | 1341 | 22.55 | |||
7 | A' | 1105 | 1055 | 0.09 | |||
8 | A' | 1081 | 1032 | 114.49 | |||
9 | A" | 3098 | 2957 | 64.86 | |||
10 | A" | 1516 | 1447 | 1.30 | |||
11 | A" | 1206 | 1151 | 1.51 | |||
12 | A" | 329 | 314 | 129.79 |
A | B | C |
---|---|---|
4.27599 | 0.82815 | 0.79884 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.663 | 0.000 |
O2 | -0.047 | -0.757 | 0.000 |
H3 | -1.088 | 0.980 | 0.000 |
H4 | 0.440 | 1.073 | 0.890 |
H5 | 0.440 | 1.073 | -0.890 |
H6 | 0.868 | -1.046 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4204 | 1.0884 | 1.0947 | 1.0947 | 1.9387 | O2 | 1.4204 | 2.0255 | 2.0932 | 2.0932 | 0.9597 | H3 | 1.0884 | 2.0255 | 1.7712 | 1.7712 | 2.8165 | H4 | 1.0947 | 2.0932 | 1.7712 | 1.7806 | 2.3383 | H5 | 1.0947 | 2.0932 | 1.7712 | 1.7806 | 2.3383 | H6 | 1.9387 | 0.9597 | 2.8165 | 2.3383 | 2.3383 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.501 | O2 | C1 | H3 | 106.929 | |
O2 | C1 | H4 | 112.015 | O2 | C1 | H5 | 112.015 | |
H3 | C1 | H4 | 108.454 | H3 | C1 | H5 | 108.454 | |
H4 | C1 | H5 | 108.842 |