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 | -214.435844 |
Energy at 298.15K | |
HF Energy | -213.919944 |
Nuclear repulsion energy | 79.001359 |
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 | 3944 | 3670 | 50.19 | |||
2 | A | 3262 | 3036 | 29.47 | |||
3 | A | 3161 | 2941 | 53.80 | |||
4 | A | 1595 | 1484 | 3.73 | |||
5 | A | 1492 | 1389 | 50.79 | |||
6 | A | 1427 | 1328 | 15.40 | |||
7 | A | 1297 | 1207 | 7.07 | |||
8 | A | 1186 | 1103 | 165.01 | |||
9 | A | 1101 | 1024 | 122.98 | |||
10 | A | 1048 | 976 | 118.92 | |||
11 | A | 551 | 513 | 45.07 | |||
12 | A | 393 | 366 | 138.05 |
A | B | C |
---|---|---|
1.51172 | 0.34265 | 0.30189 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.013 | 0.517 | 0.049 |
F2 | 1.133 | -0.312 | -0.028 |
O3 | -1.145 | -0.216 | -0.116 |
H4 | 0.070 | 1.009 | 1.019 |
H5 | 0.070 | 1.224 | -0.771 |
H6 | -1.257 | -0.803 | 0.637 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3952 | 1.3804 | 1.0895 | 1.0843 | 1.9241 | F2 | 1.3952 | 2.2821 | 1.9926 | 2.0110 | 2.5292 | O3 | 1.3804 | 2.2821 | 2.0649 | 1.9946 | 0.9617 | H4 | 1.0895 | 1.9926 | 2.0649 | 1.8028 | 2.2783 | H5 | 1.0843 | 2.0110 | 1.9946 | 1.8028 | 2.8025 | H6 | 1.9241 | 2.5292 | 0.9617 | 2.2783 | 2.8025 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.175 | F2 | C1 | O3 | 110.614 | |
F2 | C1 | H4 | 105.978 | F2 | C1 | H5 | 107.739 | |
O3 | C1 | H4 | 112.921 | O3 | C1 | H5 | 107.438 | |
H4 | C1 | H5 | 112.062 |