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 | -115.547370 |
Energy at 298.15K | -115.551494 |
HF Energy | -115.092196 |
Nuclear repulsion energy | 40.327163 |
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' | 3881 | 3735 | 30.94 | |||
2 | A' | 3143 | 3024 | 23.81 | |||
3 | A' | 3028 | 2915 | 53.90 | |||
4 | A' | 1535 | 1478 | 4.67 | |||
5 | A' | 1500 | 1444 | 3.92 | |||
6 | A' | 1392 | 1340 | 25.86 | |||
7 | A' | 1096 | 1055 | 5.72 | |||
8 | A' | 1072 | 1031 | 108.96 | |||
9 | A" | 3085 | 2969 | 46.75 | |||
10 | A" | 1525 | 1468 | 2.58 | |||
11 | A" | 1190 | 1145 | 0.82 | |||
12 | A" | 294 | 283 | 103.41 |
A | B | C |
---|---|---|
4.28628 | 0.82761 | 0.79880 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.046 | 0.661 | 0.000 |
O2 | -0.046 | -0.754 | 0.000 |
H3 | -1.087 | 0.980 | 0.000 |
H4 | 0.438 | 1.076 | 0.889 |
H5 | 0.438 | 1.076 | -0.889 |
H6 | 0.859 | -1.065 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4156 | 1.0884 | 1.0943 | 1.0943 | 1.9495 | O2 | 1.4156 | 2.0226 | 2.0914 | 2.0914 | 0.9573 | H3 | 1.0884 | 2.0226 | 1.7683 | 1.7683 | 2.8232 | H4 | 1.0943 | 2.0914 | 1.7683 | 1.7787 | 2.3560 | H5 | 1.0943 | 2.0914 | 1.7683 | 1.7787 | 2.3560 | H6 | 1.9495 | 0.9573 | 2.8232 | 2.3560 | 2.3560 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.953 | O2 | C1 | H3 | 107.030 | |
O2 | C1 | H4 | 112.245 | O2 | C1 | H5 | 112.245 | |
H3 | C1 | H4 | 108.221 | H3 | C1 | H5 | 108.221 | |
H4 | C1 | H5 | 108.720 |