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 | -214.405147 |
Energy at 298.15K | |
HF Energy | -213.896725 |
Nuclear repulsion energy | 78.736315 |
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 | 3730 | 3589 | ||||
2 | A | 3156 | 3036 | ||||
3 | A | 3054 | 2938 | ||||
4 | A | 1581 | 1521 | ||||
5 | A | 1487 | 1431 | ||||
6 | A | 1432 | 1377 | ||||
7 | A | 1286 | 1237 | ||||
8 | A | 1166 | 1122 | ||||
9 | A | 1103 | 1061 | ||||
10 | A | 1054 | 1014 | ||||
11 | A | 546 | 525 | ||||
12 | A | 395 | 380 |
A | B | C |
---|---|---|
1.50553 | 0.34034 | 0.30017 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.017 | 0.514 | 0.050 |
F2 | 1.136 | -0.311 | -0.030 |
O3 | -1.152 | -0.214 | -0.116 |
H4 | 0.068 | 1.018 | 1.026 |
H5 | 0.059 | 1.234 | -0.773 |
H6 | -1.239 | -0.817 | 0.644 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3922 | 1.3872 | 1.1001 | 1.0938 | 1.9244 | F2 | 1.3922 | 2.2912 | 2.0056 | 2.0247 | 2.5197 | O3 | 1.3872 | 2.2912 | 2.0764 | 1.9982 | 0.9742 | H4 | 1.1001 | 2.0056 | 2.0764 | 1.8117 | 2.2856 | H5 | 1.0938 | 2.0247 | 1.9982 | 1.8117 | 2.8103 | H6 | 1.9244 | 2.5197 | 0.9742 | 2.2856 | 2.8103 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 107.888 | F2 | C1 | O3 | 111.045 | |
F2 | C1 | H4 | 106.578 | F2 | C1 | H5 | 108.472 | |
O3 | C1 | H4 | 112.681 | O3 | C1 | H5 | 106.702 | |
H4 | C1 | H5 | 111.341 |