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 | -178.352042 |
Energy at 298.15K | -178.357566 |
HF Energy | -178.059629 |
Nuclear repulsion energy | 76.716678 |
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' | 3139 | 3030 | 37.53 | |||
2 | A' | 3093 | 2986 | 41.41 | |||
3 | A' | 3037 | 2932 | 17.17 | |||
4 | A' | 1551 | 1497 | 2.28 | |||
5 | A' | 1541 | 1487 | 5.10 | |||
6 | A' | 1466 | 1415 | 16.12 | |||
7 | A' | 1422 | 1372 | 13.53 | |||
8 | A' | 1131 | 1092 | 11.25 | |||
9 | A' | 1030 | 994 | 47.98 | |||
10 | A' | 842 | 813 | 30.21 | |||
11 | A' | 387 | 373 | 9.22 | |||
12 | A" | 3179 | 3069 | 65.39 | |||
13 | A" | 3151 | 3042 | 2.50 | |||
14 | A" | 1523 | 1470 | 7.18 | |||
15 | A" | 1295 | 1250 | 0.88 | |||
16 | A" | 1172 | 1131 | 5.16 | |||
17 | A" | 840 | 811 | 1.68 | |||
18 | A" | 253 | 244 | 0.79 |
A | B | C |
---|---|---|
1.12919 | 0.29410 | 0.25655 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.592 | 0.000 |
C2 | 1.178 | -0.398 | 0.000 |
F3 | -1.268 | -0.186 | 0.000 |
H4 | -0.036 | 1.216 | 0.905 |
H5 | -0.036 | 1.216 | -0.905 |
H6 | 2.133 | 0.158 | 0.000 |
H7 | 1.142 | -1.038 | 0.896 |
H8 | 1.142 | -1.038 | -0.896 |
C1 | C2 | F3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5386 | 1.4876 | 1.1002 | 1.1002 | 2.1769 | 2.1828 | 2.1828 | C2 | 1.5386 | 2.4554 | 2.2132 | 2.2132 | 1.1053 | 1.1019 | 1.1019 | F3 | 1.4876 | 2.4554 | 2.0745 | 2.0745 | 3.4188 | 2.7092 | 2.7092 | H4 | 1.1002 | 2.2132 | 2.0745 | 1.8105 | 2.5776 | 2.5437 | 3.1168 | H5 | 1.1002 | 2.2132 | 2.0745 | 1.8105 | 2.5776 | 3.1168 | 2.5437 | H6 | 2.1769 | 1.1053 | 3.4188 | 2.5776 | 2.5776 | 1.7935 | 1.7935 | H7 | 2.1828 | 1.1019 | 2.7092 | 2.5437 | 3.1168 | 1.7935 | 1.7921 | H8 | 2.1828 | 1.1019 | 2.7092 | 3.1168 | 2.5437 | 1.7935 | 1.7921 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.757 | C1 | C2 | H7 | 110.418 | |
C1 | C2 | H8 | 110.418 | C2 | C1 | F3 | 108.451 | |
C2 | C1 | H4 | 112.954 | C2 | C1 | H5 | 112.954 | |
F3 | C1 | H4 | 105.592 | F3 | C1 | H5 | 105.592 | |
H4 | C1 | H5 | 110.725 | H6 | C2 | H7 | 108.694 | |
H6 | C2 | H8 | 108.694 | H7 | C2 | H8 | 108.815 |