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 | -214.536637 |
Energy at 298.15K | |
HF Energy | -213.938146 |
Nuclear repulsion energy | 78.288791 |
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 | 3802 | 3692 | ||||
2 | A | 3160 | 3069 | ||||
3 | A | 3065 | 2977 | ||||
4 | A | 1513 | 1470 | ||||
5 | A | 1433 | 1392 | ||||
6 | A | 1395 | 1355 | ||||
7 | A | 1251 | 1215 | ||||
8 | A | 1131 | 1099 | ||||
9 | A | 1062 | 1031 | ||||
10 | A | 988 | 960 | ||||
11 | A | 527 | 512 | ||||
12 | A | 385 | 373 |
A | B | C |
---|---|---|
1.48649 | 0.33609 | 0.29678 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.011 | 0.520 | 0.047 |
F2 | 1.145 | -0.313 | -0.026 |
O3 | -1.153 | -0.222 | -0.120 |
H4 | 0.066 | 1.022 | 1.029 |
H5 | 0.069 | 1.231 | -0.788 |
H6 | -1.280 | -0.773 | 0.666 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4091 | 1.3905 | 1.1040 | 1.0993 | 1.9286 | F2 | 1.4091 | 2.3021 | 2.0150 | 2.0311 | 2.5635 | O3 | 1.3905 | 2.3021 | 2.0867 | 2.0134 | 0.9677 | H4 | 1.1040 | 2.0150 | 2.0867 | 1.8294 | 2.2726 | H5 | 1.0993 | 2.0311 | 2.0134 | 1.8294 | 2.8198 | H6 | 1.9286 | 2.5635 | 0.9677 | 2.2726 | 2.8198 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.399 | F2 | C1 | O3 | 110.621 | |
F2 | C1 | H4 | 105.967 | F2 | C1 | H5 | 107.493 | |
O3 | C1 | H4 | 113.048 | O3 | C1 | H5 | 107.352 | |
H4 | C1 | H5 | 112.255 |