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 | -189.723888 |
Energy at 298.15K | -189.726974 |
HF Energy | -189.182383 |
Nuclear repulsion energy | 73.941247 |
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 | 3747 | 3571 | ||||
2 | A | 3277 | 3123 | ||||
3 | A | 3134 | 2987 | ||||
4 | A | 1431 | 1364 | ||||
5 | A | 1361 | 1298 | ||||
6 | A | 1195 | 1139 | ||||
7 | A | 1137 | 1084 | ||||
8 | A | 804 | 766 | ||||
9 | A | 758 | 722 | ||||
10 | A | 483 | 460 | ||||
11 | A | 286 | 273 | ||||
12 | A | 173 | 165 |
A | B | C |
---|---|---|
1.69583 | 0.37297 | 0.31831 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.139 | 0.276 | 0.108 |
O2 | 0.077 | -0.578 | -0.075 |
O3 | -1.144 | 0.236 | -0.078 |
H4 | 1.050 | 1.276 | -0.336 |
H5 | 2.082 | -0.284 | 0.072 |
H6 | -1.430 | 0.087 | 0.841 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3745 | 2.2903 | 1.0980 | 1.0975 | 2.6783 | O2 | 1.3745 | 1.4666 | 2.1100 | 2.0314 | 1.8846 | O3 | 2.2903 | 1.4666 | 2.4415 | 3.2704 | 0.9744 | H4 | 1.0980 | 2.1100 | 2.4415 | 1.9151 | 2.9921 | H5 | 1.0975 | 2.0314 | 3.2704 | 1.9151 | 3.6142 | H6 | 2.6783 | 1.8846 | 0.9744 | 2.9921 | 3.6142 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.388 | O2 | C1 | H4 | 116.714 | |
O2 | C1 | H5 | 110.013 | O2 | O3 | H6 | 99.086 | |
H4 | C1 | H5 | 121.446 |