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 | -214.513070 |
Energy at 298.15K | |
HF Energy | -213.938676 |
Nuclear repulsion energy | 78.492703 |
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 | 3840 | 3699 | 43.81 | |||
2 | A | 3174 | 3058 | 26.18 | |||
3 | A | 3083 | 2970 | 49.12 | |||
4 | A | 1526 | 1470 | 2.53 | |||
5 | A | 1446 | 1393 | 38.37 | |||
6 | A | 1407 | 1355 | 12.42 | |||
7 | A | 1263 | 1217 | 6.72 | |||
8 | A | 1148 | 1106 | 145.83 | |||
9 | A | 1073 | 1034 | 87.14 | |||
10 | A | 1011 | 974 | 140.28 | |||
11 | A | 535 | 515 | 29.82 | |||
12 | A | 380 | 367 | 111.02 |
A | B | C |
---|---|---|
1.49176 | 0.33820 | 0.29850 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.013 | 0.518 | 0.047 |
F2 | 1.141 | -0.313 | -0.026 |
O3 | -1.150 | -0.221 | -0.119 |
H4 | 0.067 | 1.021 | 1.028 |
H5 | 0.071 | 1.231 | -0.786 |
H6 | -1.278 | -0.775 | 0.662 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4035 | 1.3879 | 1.1031 | 1.0986 | 1.9273 | F2 | 1.4035 | 2.2948 | 2.0112 | 2.0269 | 2.5566 | O3 | 1.3879 | 2.2948 | 2.0830 | 2.0112 | 0.9656 | H4 | 1.1031 | 2.0112 | 2.0830 | 1.8264 | 2.2730 | H5 | 1.0986 | 2.0269 | 2.0112 | 1.8264 | 2.8177 | H6 | 1.9273 | 2.5566 | 0.9656 | 2.2730 | 2.8177 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.617 | F2 | C1 | O3 | 110.591 | |
F2 | C1 | H4 | 106.093 | F2 | C1 | H5 | 107.584 | |
O3 | C1 | H4 | 112.979 | O3 | C1 | H5 | 107.396 | |
H4 | C1 | H5 | 112.100 |