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 | -189.679063 |
Energy at 298.15K | -189.682172 |
HF Energy | -189.174721 |
Nuclear repulsion energy | 74.079479 |
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 | 3800 | 3800 | ||||
2 | A | 3391 | 3391 | ||||
3 | A | 3235 | 3235 | ||||
4 | A | 1479 | 1479 | ||||
5 | A | 1368 | 1368 | ||||
6 | A | 1209 | 1209 | ||||
7 | A | 1164 | 1164 | ||||
8 | A | 851 | 851 | ||||
9 | A | 764 | 764 | ||||
10 | A | 482 | 482 | ||||
11 | A | 277 | 277 | ||||
12 | A | 186 | 186 |
A | B | C |
---|---|---|
1.72478 | 0.37401 | 0.31741 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.147 | 0.267 | 0.114 |
O2 | 0.078 | -0.573 | -0.078 |
O3 | -1.132 | 0.260 | -0.070 |
H4 | 1.037 | 1.276 | -0.252 |
H5 | 2.068 | -0.287 | 0.017 |
H6 | -1.554 | -0.091 | 0.733 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3730 | 2.2859 | 1.0791 | 1.0791 | 2.7936 | O2 | 1.3730 | 1.4688 | 2.0906 | 2.0125 | 1.8845 | O3 | 2.2859 | 1.4688 | 2.4020 | 3.2470 | 0.9724 | H4 | 1.0791 | 2.0906 | 2.4020 | 1.8915 | 3.0907 | H5 | 1.0791 | 2.0125 | 3.2470 | 1.8915 | 3.6968 | H6 | 2.7936 | 1.8845 | 0.9724 | 3.0907 | 3.6968 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.053 | O2 | C1 | H4 | 116.471 | |
O2 | C1 | H5 | 109.735 | O2 | O3 | H6 | 99.030 | |
H4 | C1 | H5 | 122.430 |