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 | -177.635873 |
Energy at 298.15K | |
HF Energy | -176.962089 |
Nuclear repulsion energy | 67.500472 |
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' | 3279 | 3279 | ||||
2 | A' | 3219 | 3219 | ||||
3 | A' | 3179 | 3179 | ||||
4 | A' | 1701 | 1701 | ||||
5 | A' | 1428 | 1428 | ||||
6 | A' | 1341 | 1341 | ||||
7 | A' | 1183 | 1183 | ||||
8 | A' | 946 | 946 | ||||
9 | A' | 482 | 482 | ||||
10 | A" | 956 | 956 | ||||
11 | A" | 869 | 869 | ||||
12 | A" | 725 | 725 |
A | B | C |
---|---|---|
2.18226 | 0.35351 | 0.30423 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.435 | 0.000 |
C2 | 1.188 | -0.156 | 0.000 |
F3 | -1.146 | -0.267 | 0.000 |
H4 | -0.172 | 1.501 | 0.000 |
H5 | 1.282 | -1.230 | 0.000 |
H6 | 2.076 | 0.455 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3268 | 1.3437 | 1.0794 | 2.1016 | 2.0757 | C2 | 1.3268 | 2.3367 | 2.1430 | 1.0786 | 1.0776 | F3 | 1.3437 | 2.3367 | 2.0180 | 2.6125 | 3.3016 | H4 | 1.0794 | 2.1430 | 2.0180 | 3.0938 | 2.4785 | H5 | 2.1016 | 1.0786 | 2.6125 | 3.0938 | 1.8630 | H6 | 2.0757 | 1.0776 | 3.3016 | 2.4785 | 1.8630 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.445 | C1 | C2 | H6 | 119.010 | |
C2 | C1 | F3 | 122.092 | C2 | C1 | H4 | 125.593 | |
F3 | C1 | H4 | 112.315 | H5 | C2 | H6 | 119.545 |