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 | -475.589994 |
Energy at 298.15K | -475.594040 |
HF Energy | -474.654690 |
Nuclear repulsion energy | 271.516162 |
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' | 3152 | 2972 | 11.29 | |||
2 | A' | 1567 | 1478 | 5.34 | |||
3 | A' | 1507 | 1421 | 24.69 | |||
4 | A' | 1361 | 1283 | 140.14 | |||
5 | A' | 1245 | 1174 | 263.14 | |||
6 | A' | 1143 | 1078 | 70.28 | |||
7 | A' | 865 | 816 | 19.86 | |||
8 | A' | 668 | 630 | 31.10 | |||
9 | A' | 549 | 518 | 9.53 | |||
10 | A' | 413 | 389 | 0.78 | |||
11 | A' | 216 | 204 | 3.26 | |||
12 | A" | 3224 | 3040 | 12.54 | |||
13 | A" | 1364 | 1286 | 141.28 | |||
14 | A" | 1246 | 1175 | 62.05 | |||
15 | A" | 1021 | 963 | 60.22 | |||
16 | A" | 529 | 499 | 2.66 | |||
17 | A" | 358 | 338 | 1.37 | |||
18 | A" | 115 | 108 | 5.47 |
A | B | C |
---|---|---|
0.17627 | 0.09319 | 0.09203 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.362 | 0.200 | 0.000 |
C2 | -1.152 | 0.234 | 0.000 |
F3 | 0.829 | 1.468 | 0.000 |
F4 | 0.829 | -0.433 | 1.090 |
F5 | 0.829 | -0.433 | -1.090 |
F6 | -1.628 | -1.061 | 0.000 |
H7 | -1.489 | 0.762 | 0.896 |
H8 | -1.489 | 0.762 | -0.896 |
C1 | C2 | F3 | F4 | F5 | F6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5142 | 1.3508 | 1.3437 | 1.3437 | 2.3561 | 2.1319 | 2.1319 | C2 | 1.5142 | 2.3334 | 2.3568 | 2.3568 | 1.3798 | 1.0933 | 1.0933 | F3 | 1.3508 | 2.3334 | 2.1905 | 2.1905 | 3.5257 | 2.5831 | 2.5831 | F4 | 1.3437 | 2.3568 | 2.1905 | 2.1793 | 2.7603 | 2.6150 | 3.2775 | F5 | 1.3437 | 2.3568 | 2.1905 | 2.1793 | 2.7603 | 3.2775 | 2.6150 | F6 | 2.3561 | 1.3798 | 3.5257 | 2.7603 | 2.7603 | 2.0362 | 2.0362 | H7 | 2.1319 | 1.0933 | 2.5831 | 2.6150 | 3.2775 | 2.0362 | 1.7913 | H8 | 2.1319 | 1.0933 | 2.5831 | 3.2775 | 2.6150 | 2.0362 | 1.7913 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.918 | C1 | C2 | H7 | 108.615 | |
C1 | C2 | H8 | 108.615 | C2 | C1 | F3 | 108.936 | |
C2 | C1 | F4 | 110.969 | C2 | C1 | F5 | 110.969 | |
F3 | C1 | F4 | 108.771 | F3 | C1 | F5 | 108.771 | |
F4 | C1 | F5 | 108.372 | F6 | C2 | H7 | 110.313 | |
F6 | C2 | H8 | 110.313 | H7 | C2 | H8 | 110.021 |