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 | -115.533728 |
Energy at 298.15K | -115.537874 |
HF Energy | -115.089540 |
Nuclear repulsion energy | 40.450240 |
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' | 3925 | 3665 | 31.49 | |||
2 | A' | 3154 | 2945 | 27.57 | |||
3 | A' | 3037 | 2836 | 51.60 | |||
4 | A' | 1540 | 1437 | 3.60 | |||
5 | A' | 1508 | 1408 | 4.41 | |||
6 | A' | 1408 | 1315 | 28.83 | |||
7 | A' | 1118 | 1044 | 21.48 | |||
8 | A' | 1087 | 1015 | 90.70 | |||
9 | A" | 3095 | 2889 | 56.07 | |||
10 | A" | 1525 | 1424 | 2.02 | |||
11 | A" | 1197 | 1118 | 1.19 | |||
12 | A" | 307 | 287 | 110.06 |
A | B | C |
---|---|---|
4.30866 | 0.83335 | 0.80422 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.046 | 0.660 | 0.000 |
O2 | -0.046 | -0.754 | 0.000 |
H3 | -1.086 | 0.978 | 0.000 |
H4 | 0.437 | 1.074 | 0.888 |
H5 | 0.437 | 1.074 | -0.888 |
H6 | 0.863 | -1.049 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4141 | 1.0871 | 1.0927 | 1.0927 | 1.9352 | O2 | 1.4141 | 2.0205 | 2.0893 | 2.0893 | 0.9558 | H3 | 1.0871 | 2.0205 | 1.7653 | 1.7653 | 2.8117 | H4 | 1.0927 | 2.0893 | 1.7653 | 1.7763 | 2.3399 | H5 | 1.0927 | 2.0893 | 1.7653 | 1.7763 | 2.3399 | H6 | 1.9352 | 0.9558 | 2.8117 | 2.3399 | 2.3399 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.923 | O2 | C1 | H3 | 107.042 | |
O2 | C1 | H4 | 112.277 | O2 | C1 | H5 | 112.277 | |
H3 | C1 | H4 | 108.167 | H3 | C1 | H5 | 108.167 | |
H4 | C1 | H5 | 108.742 |