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 | -214.582280 |
Energy at 298.15K | |
HF Energy | -213.991426 |
Nuclear repulsion energy | 78.997355 |
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 | 3833 | 3692 | ||||
2 | A | 3166 | 3049 | ||||
3 | A | 3069 | 2956 | ||||
4 | A | 1559 | 1501 | ||||
5 | A | 1492 | 1437 | ||||
6 | A | 1421 | 1369 | ||||
7 | A | 1287 | 1240 | ||||
8 | A | 1148 | 1106 | ||||
9 | A | 1095 | 1055 | ||||
10 | A | 1026 | 988 | ||||
11 | A | 555 | 535 | ||||
12 | A | 397 | 383 |
A | B | C |
---|---|---|
1.51222 | 0.34263 | 0.30219 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.016 | 0.515 | 0.049 |
F2 | 1.132 | -0.312 | -0.028 |
O3 | -1.147 | -0.216 | -0.117 |
H4 | 0.070 | 1.010 | 1.023 |
H5 | 0.069 | 1.228 | -0.772 |
H6 | -1.242 | -0.796 | 0.648 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3903 | 1.3835 | 1.0944 | 1.0890 | 1.9131 | F2 | 1.3903 | 2.2827 | 1.9945 | 2.0131 | 2.5152 | O3 | 1.3835 | 2.2827 | 2.0694 | 1.9983 | 0.9647 | H4 | 1.0944 | 1.9945 | 2.0694 | 1.8087 | 2.2636 | H5 | 1.0890 | 2.0131 | 1.9983 | 1.8087 | 2.7988 | H6 | 1.9131 | 2.5152 | 0.9647 | 2.2636 | 2.7988 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 107.790 | F2 | C1 | O3 | 110.769 | |
F2 | C1 | H4 | 106.176 | F2 | C1 | H5 | 107.967 | |
O3 | C1 | H4 | 112.750 | O3 | C1 | H5 | 107.246 | |
H4 | C1 | H5 | 111.874 |