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 | -1034.413388 |
Energy at 298.15K | -1034.415955 |
HF Energy | -1032.668000 |
Nuclear repulsion energy | 536.016410 |
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' | 1397 | 1326 | 61.29 | |||
2 | A' | 1266 | 1202 | 261.49 | |||
3 | A' | 1157 | 1098 | 194.41 | |||
4 | A' | 1003 | 952 | 263.53 | |||
5 | A' | 774 | 735 | 29.47 | |||
6 | A' | 659 | 626 | 13.37 | |||
7 | A' | 565 | 536 | 6.04 | |||
8 | A' | 450 | 427 | 0.18 | |||
9 | A' | 370 | 351 | 0.03 | |||
10 | A' | 321 | 304 | 1.29 | |||
11 | A' | 186 | 176 | 1.19 | |||
12 | A" | 1281 | 1216 | 325.45 | |||
13 | A" | 1222 | 1160 | 123.61 | |||
14 | A" | 606 | 575 | 0.98 | |||
15 | A" | 459 | 436 | 1.37 | |||
16 | A" | 338 | 320 | 0.02 | |||
17 | A" | 222 | 211 | 1.97 | |||
18 | A" | 75 | 71 | 0.05 |
A | B | C |
---|---|---|
0.07854 | 0.05109 | 0.04603 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.092 | -0.636 | 0.000 |
C2 | -0.623 | 0.734 | 0.000 |
Cl3 | 1.833 | -0.437 | 0.000 |
F4 | -0.293 | -1.313 | 1.084 |
F5 | -0.293 | -1.313 | -1.084 |
F6 | -1.937 | 0.534 | 0.000 |
F7 | -0.293 | 1.426 | 1.082 |
F8 | -0.293 | 1.426 | -1.082 |
C1 | C2 | Cl3 | F4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5446 | 1.7525 | 1.3347 | 1.3347 | 2.3419 | 2.3605 | 2.3605 | C2 | 1.5446 | 2.7204 | 2.3398 | 2.3398 | 1.3297 | 1.3267 | 1.3267 | Cl3 | 1.7525 | 2.7204 | 2.5416 | 2.5416 | 3.8931 | 3.0271 | 3.0271 | F4 | 1.3347 | 2.3398 | 2.5416 | 2.1679 | 2.7005 | 2.7396 | 3.4927 | F5 | 1.3347 | 2.3398 | 2.5416 | 2.1679 | 2.7005 | 3.4927 | 2.7396 | F6 | 2.3419 | 1.3297 | 3.8931 | 2.7005 | 2.7005 | 2.1614 | 2.1614 | F7 | 2.3605 | 1.3267 | 3.0271 | 2.7396 | 3.4927 | 2.1614 | 2.1650 | F8 | 2.3605 | 1.3267 | 3.0271 | 3.4927 | 2.7396 | 2.1614 | 2.1650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.900 | C1 | C2 | F7 | 110.360 | |
C1 | C2 | F8 | 110.360 | C2 | C1 | Cl3 | 111.035 | |
C2 | C1 | F4 | 108.483 | C2 | C1 | F5 | 108.483 | |
Cl3 | C1 | F4 | 110.086 | Cl3 | C1 | F5 | 110.086 | |
F4 | C1 | F5 | 108.605 | F6 | C2 | F7 | 108.913 | |
F6 | C2 | F8 | 108.913 | F7 | C2 | F8 | 109.362 |