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 | -214.540189 |
Energy at 298.15K | |
HF Energy | -213.939410 |
Nuclear repulsion energy | 78.328797 |
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 | 3795 | 3795 | ||||
2 | A | 3151 | 3151 | ||||
3 | A | 3059 | 3059 | ||||
4 | A | 1514 | 1514 | ||||
5 | A | 1433 | 1433 | ||||
6 | A | 1395 | 1395 | ||||
7 | A | 1254 | 1254 | ||||
8 | A | 1129 | 1129 | ||||
9 | A | 1063 | 1063 | ||||
10 | A | 992 | 992 | ||||
11 | A | 529 | 529 | ||||
12 | A | 383 | 383 |
A | B | C |
---|---|---|
1.49095 | 0.33614 | 0.29698 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.012 | 0.518 | 0.048 |
F2 | 1.145 | -0.313 | -0.026 |
O3 | -1.154 | -0.221 | -0.120 |
H4 | 0.067 | 1.020 | 1.029 |
H5 | 0.070 | 1.232 | -0.787 |
H6 | -1.280 | -0.772 | 0.666 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4067 | 1.3908 | 1.1037 | 1.0992 | 1.9281 | F2 | 1.4067 | 2.3020 | 2.0129 | 2.0296 | 2.5631 | O3 | 1.3908 | 2.3020 | 2.0857 | 2.0132 | 0.9677 | H4 | 1.1037 | 2.0129 | 2.0857 | 1.8282 | 2.2710 | H5 | 1.0992 | 2.0296 | 2.0132 | 1.8282 | 2.8191 | H6 | 1.9281 | 2.5631 | 0.9677 | 2.2710 | 2.8191 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.337 | F2 | C1 | O3 | 110.748 | |
F2 | C1 | H4 | 105.981 | F2 | C1 | H5 | 107.547 | |
O3 | C1 | H4 | 112.967 | O3 | C1 | H5 | 107.327 | |
H4 | C1 | H5 | 112.177 |