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 | -214.565830 |
Energy at 298.15K | |
HF Energy | -213.992057 |
Nuclear repulsion energy | 79.277150 |
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 | 3874 | 3697 | 39.40 | |||
2 | A | 3188 | 3042 | 34.43 | |||
3 | A | 3094 | 2953 | 60.49 | |||
4 | A | 1575 | 1503 | 5.27 | |||
5 | A | 1508 | 1440 | 49.81 | |||
6 | A | 1434 | 1368 | 14.82 | |||
7 | A | 1304 | 1244 | 6.70 | |||
8 | A | 1169 | 1116 | 132.50 | |||
9 | A | 1110 | 1060 | 123.77 | |||
10 | A | 1053 | 1005 | 131.63 | |||
11 | A | 564 | 538 | 41.51 | |||
12 | A | 396 | 378 | 126.22 |
A | B | C |
---|---|---|
1.52013 | 0.34548 | 0.30451 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.018 | 0.513 | 0.049 |
F2 | 1.126 | -0.312 | -0.028 |
O3 | -1.143 | -0.213 | -0.116 |
H4 | 0.072 | 1.007 | 1.021 |
H5 | 0.073 | 1.228 | -0.769 |
H6 | -1.241 | -0.799 | 0.641 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3834 | 1.3793 | 1.0925 | 1.0873 | 1.9122 | F2 | 1.3834 | 2.2732 | 1.9881 | 2.0066 | 2.5079 | O3 | 1.3793 | 2.2732 | 2.0639 | 1.9955 | 0.9620 | H4 | 1.0925 | 1.9881 | 2.0639 | 1.8037 | 2.2649 | H5 | 1.0873 | 2.0066 | 1.9955 | 1.8037 | 2.7966 | H6 | 1.9122 | 2.5079 | 0.9620 | 2.2649 | 2.7966 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.191 | F2 | C1 | O3 | 110.732 | |
F2 | C1 | H4 | 106.235 | F2 | C1 | H5 | 108.020 | |
O3 | C1 | H4 | 112.705 | O3 | C1 | H5 | 107.405 | |
H4 | C1 | H5 | 111.682 |