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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -189.723410 |
Energy at 298.15K | -189.726497 |
HF Energy | -189.182456 |
Nuclear repulsion energy | 73.962397 |
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 | 3751 | 3671 | ||||
2 | A | 3279 | 3209 | ||||
3 | A | 3135 | 3069 | ||||
4 | A | 1433 | 1402 | ||||
5 | A | 1363 | 1334 | ||||
6 | A | 1197 | 1172 | ||||
7 | A | 1140 | 1116 | ||||
8 | A | 808 | 791 | ||||
9 | A | 756 | 740 | ||||
10 | A | 483 | 473 | ||||
11 | A | 285 | 279 | ||||
12 | A | 173 | 169 |
A | B | C |
---|---|---|
1.69801 | 0.37315 | 0.31844 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.139 | 0.276 | 0.108 |
O2 | 0.077 | -0.577 | -0.075 |
O3 | -1.143 | 0.236 | -0.078 |
H4 | 1.050 | 1.277 | -0.333 |
H5 | 2.082 | -0.285 | 0.072 |
H6 | -1.435 | 0.079 | 0.838 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3737 | 2.2894 | 1.0979 | 1.0974 | 2.6821 | O2 | 1.3737 | 1.4663 | 2.1095 | 2.0311 | 1.8842 | O3 | 2.2894 | 1.4663 | 2.4405 | 3.2698 | 0.9742 | H4 | 1.0979 | 2.1095 | 2.4405 | 1.9150 | 2.9968 | H5 | 1.0974 | 2.0311 | 3.2698 | 1.9150 | 3.6171 | H6 | 2.6821 | 1.8842 | 0.9742 | 2.9968 | 3.6171 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.387 | O2 | C1 | H4 | 116.747 | |
O2 | C1 | H5 | 110.053 | O2 | O3 | H6 | 99.084 | |
H4 | C1 | H5 | 121.455 |