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 | -189.731857 |
Energy at 298.15K | -189.735521 |
HF Energy | -189.209769 |
Nuclear repulsion energy | 74.225245 |
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' | 3245 | 3068 | 9.90 | |||
2 | A' | 3127 | 2957 | 18.16 | |||
3 | A' | 1537 | 1453 | 7.86 | |||
4 | A' | 1485 | 1404 | 2.64 | |||
5 | A' | 1223 | 1156 | 5.62 | |||
6 | A' | 1109 | 1049 | 11.59 | |||
7 | A' | 940 | 888 | 16.89 | |||
8 | A' | 490 | 463 | 5.23 | |||
9 | A" | 3237 | 3060 | 13.64 | |||
10 | A" | 1521 | 1438 | 6.24 | |||
11 | A" | 1159 | 1096 | 1.90 | |||
12 | A" | 161 | 152 | 0.41 |
A | B | C |
---|---|---|
1.68827 | 0.37551 | 0.32647 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.010 | -0.462 | 0.000 |
O2 | 0.000 | 0.580 | 0.000 |
O3 | -1.226 | 0.024 | 0.000 |
H4 | 1.960 | 0.068 | 0.000 |
H5 | 0.893 | -1.065 | 0.897 |
H6 | 0.893 | -1.065 | -0.897 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4514 | 2.2887 | 1.0872 | 1.0874 | 1.0874 | O2 | 1.4514 | 1.3461 | 2.0259 | 2.0758 | 2.0758 | O3 | 2.2887 | 1.3461 | 3.1863 | 2.5459 | 2.5459 | H4 | 1.0872 | 2.0259 | 3.1863 | 1.7964 | 1.7964 | H5 | 1.0874 | 2.0758 | 2.5459 | 1.7964 | 1.7936 | H6 | 1.0874 | 2.0758 | 2.5459 | 1.7964 | 1.7936 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 109.741 | O2 | C1 | H4 | 104.976 | |
O2 | C1 | H5 | 108.854 | O2 | C1 | H6 | 108.854 | |
H4 | C1 | H5 | 111.397 | H4 | C1 | H6 | 111.397 | |
H5 | C1 | H6 | 111.122 |