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 | -214.765064 |
Energy at 298.15K | |
HF Energy | -214.010594 |
Nuclear repulsion energy | 79.329215 |
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 | 3851 | 3734 | ||||
2 | A | 3148 | 3053 | ||||
3 | A | 3061 | 2968 | ||||
4 | A | 1547 | 1500 | ||||
5 | A | 1461 | 1416 | ||||
6 | A | 1415 | 1373 | ||||
7 | A | 1284 | 1245 | ||||
8 | A | 1156 | 1121 | ||||
9 | A | 1084 | 1051 | ||||
10 | A | 1038 | 1006 | ||||
11 | A | 547 | 530 | ||||
12 | A | 385 | 373 |
A | B | C |
---|---|---|
1.53176 | 0.34471 | 0.30471 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.018 | 0.509 | 0.046 |
F2 | 1.128 | -0.311 | -0.025 |
O3 | -1.140 | -0.217 | -0.120 |
H4 | 0.066 | 1.010 | 1.015 |
H5 | 0.075 | 1.219 | -0.775 |
H6 | -1.281 | -0.753 | 0.664 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3818 | 1.3773 | 1.0915 | 1.0869 | 1.9139 | F2 | 1.3818 | 2.2724 | 1.9886 | 2.0030 | 2.5444 | O3 | 1.3773 | 2.2724 | 2.0613 | 1.9923 | 0.9598 | H4 | 1.0915 | 1.9886 | 2.0613 | 1.8016 | 2.2469 | H5 | 1.0869 | 2.0030 | 1.9923 | 1.8016 | 2.7927 | H6 | 1.9139 | 2.5444 | 0.9598 | 2.2469 | 2.7927 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.635 | F2 | C1 | O3 | 110.891 | |
F2 | C1 | H4 | 106.437 | F2 | C1 | H5 | 107.860 | |
O3 | C1 | H4 | 112.697 | O3 | C1 | H5 | 107.304 | |
H4 | C1 | H5 | 111.587 |