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 | -115.449192 |
Energy at 298.15K | -115.453365 |
HF Energy | -115.053791 |
Nuclear repulsion energy | 40.402807 |
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' | 3903 | 3687 | 31.83 | |||
2 | A' | 3208 | 3030 | 21.43 | |||
3 | A' | 3071 | 2900 | 44.03 | |||
4 | A' | 1551 | 1465 | 3.11 | |||
5 | A' | 1516 | 1431 | 3.88 | |||
6 | A' | 1407 | 1328 | 25.59 | |||
7 | A' | 1117 | 1055 | 7.38 | |||
8 | A' | 1080 | 1020 | 101.61 | |||
9 | A" | 3140 | 2965 | 51.07 | |||
10 | A" | 1536 | 1451 | 1.90 | |||
11 | A" | 1199 | 1132 | 0.61 | |||
12 | A" | 335 | 317 | 110.22 |
A | B | C |
---|---|---|
4.28434 | 0.83277 | 0.80297 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.046 | 0.657 | 0.000 |
O2 | -0.046 | -0.755 | 0.000 |
H3 | -1.090 | 0.968 | 0.000 |
H4 | 0.433 | 1.084 | 0.888 |
H5 | 0.433 | 1.084 | -0.888 |
H6 | 0.868 | -1.040 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4116 | 1.0891 | 1.0957 | 1.0957 | 1.9271 | O2 | 1.4116 | 2.0141 | 2.0975 | 2.0975 | 0.9573 | H3 | 1.0891 | 2.0141 | 1.7666 | 1.7666 | 2.8041 | H4 | 1.0957 | 2.0975 | 1.7666 | 1.7760 | 2.3428 | H5 | 1.0957 | 2.0975 | 1.7666 | 1.7760 | 2.3428 | H6 | 1.9271 | 0.9573 | 2.8041 | 2.3428 | 2.3428 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.328 | O2 | C1 | H3 | 106.592 | |
O2 | C1 | H4 | 112.952 | O2 | C1 | H5 | 112.952 | |
H3 | C1 | H4 | 107.916 | H3 | C1 | H5 | 107.916 | |
H4 | C1 | H5 | 108.277 |