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 | -277.744262 |
Energy at 298.15K | |
HF Energy | -276.980624 |
Nuclear repulsion energy | 130.829725 |
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' | 3149 | 3055 | ||||
2 | A' | 3107 | 3014 | ||||
3 | A' | 3048 | 2957 | ||||
4 | A' | 1466 | 1422 | ||||
5 | A' | 1427 | 1384 | ||||
6 | A' | 1368 | 1327 | ||||
7 | A' | 1150 | 1116 | ||||
8 | A' | 1136 | 1102 | ||||
9 | A' | 861 | 836 | ||||
10 | A' | 549 | 532 | ||||
11 | A' | 452 | 439 | ||||
12 | A" | 3142 | 3048 | ||||
13 | A" | 1467 | 1423 | ||||
14 | A" | 1365 | 1324 | ||||
15 | A" | 1127 | 1093 | ||||
16 | A" | 935 | 907 | ||||
17 | A" | 372 | 361 | ||||
18 | A" | 231 | 224 |
A | B | C |
---|---|---|
0.30854 | 0.29359 | 0.16891 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.325 | 0.174 | 0.000 |
C2 | -0.910 | 1.045 | 0.000 |
H3 | 1.282 | 0.722 | 0.000 |
F4 | 0.325 | -0.656 | 1.111 |
F5 | 0.325 | -0.656 | -1.111 |
H6 | -1.807 | 0.404 | 0.000 |
H7 | -0.910 | 1.683 | 0.899 |
H8 | -0.910 | 1.683 | -0.899 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5118 | 1.1026 | 1.3864 | 1.3864 | 2.1443 | 2.1476 | 2.1476 | C2 | 1.5118 | 2.2155 | 2.3777 | 2.3777 | 1.1022 | 1.1024 | 1.1024 | H3 | 1.1026 | 2.2155 | 2.0119 | 2.0119 | 3.1048 | 2.5564 | 2.5564 | F4 | 1.3864 | 2.3777 | 2.0119 | 2.2216 | 2.6272 | 2.6534 | 3.3220 | F5 | 1.3864 | 2.3777 | 2.0119 | 2.2216 | 2.6272 | 3.3220 | 2.6534 | H6 | 2.1443 | 1.1022 | 3.1048 | 2.6272 | 2.6272 | 1.8022 | 1.8022 | H7 | 2.1476 | 1.1024 | 2.5564 | 2.6534 | 3.3220 | 1.8022 | 1.7982 | H8 | 2.1476 | 1.1024 | 2.5564 | 3.3220 | 2.6534 | 1.8022 | 1.7982 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.232 | C1 | C2 | H7 | 109.477 | |
C1 | C2 | H8 | 109.477 | C2 | C1 | H3 | 114.971 | |
C2 | C1 | F4 | 110.175 | C2 | C1 | F5 | 110.175 | |
H3 | C1 | F4 | 107.317 | H3 | C1 | F5 | 107.317 | |
F4 | C1 | F5 | 106.494 | H6 | C2 | H7 | 109.670 | |
H6 | C2 | H8 | 109.670 | H7 | C2 | H8 | 109.301 |