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 | -214.768400 |
Energy at 298.15K | |
HF Energy | -213.997785 |
Nuclear repulsion energy | 79.333193 |
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 | 3842 | 3842 | ||||
2 | A | 3145 | 3145 | ||||
3 | A | 3066 | 3066 | ||||
4 | A | 1560 | 1560 | ||||
5 | A | 1462 | 1462 | ||||
6 | A | 1418 | 1418 | ||||
7 | A | 1284 | 1284 | ||||
8 | A | 1155 | 1155 | ||||
9 | A | 1088 | 1088 | ||||
10 | A | 1034 | 1034 | ||||
11 | A | 546 | 546 | ||||
12 | A | 385 | 385 |
A | B | C |
---|---|---|
1.52659 | 0.34532 | 0.30506 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.017 | 0.511 | 0.047 |
F2 | 1.128 | -0.311 | -0.025 |
O3 | -1.139 | -0.218 | -0.120 |
H4 | 0.063 | 1.009 | 1.016 |
H5 | 0.075 | 1.219 | -0.776 |
H6 | -1.280 | -0.753 | 0.666 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3834 | 1.3768 | 1.0906 | 1.0865 | 1.9139 | F2 | 1.3834 | 2.2700 | 1.9893 | 2.0033 | 2.5432 | O3 | 1.3768 | 2.2700 | 2.0592 | 1.9915 | 0.9607 | H4 | 1.0906 | 1.9893 | 2.0592 | 1.8041 | 2.2427 | H5 | 1.0865 | 2.0033 | 1.9915 | 1.8041 | 2.7926 | H6 | 1.9139 | 2.5432 | 0.9607 | 2.2427 | 2.7926 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.621 | F2 | C1 | O3 | 110.655 | |
F2 | C1 | H4 | 106.445 | F2 | C1 | H5 | 107.800 | |
O3 | C1 | H4 | 112.628 | O3 | C1 | H5 | 107.313 | |
H4 | C1 | H5 | 111.932 |