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 | -834.377935 |
Energy at 298.15K | |
HF Energy | -833.459134 |
Nuclear repulsion energy | 292.638260 |
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' | 1898 | 1807 | 45.07 | |||
2 | A' | 1397 | 1330 | 144.06 | |||
3 | A' | 1266 | 1206 | 189.19 | |||
4 | A' | 1092 | 1040 | 221.27 | |||
5 | A' | 701 | 668 | 3.12 | |||
6 | A' | 517 | 492 | 1.26 | |||
7 | A' | 464 | 442 | 1.16 | |||
8 | A' | 341 | 324 | 1.38 | |||
9 | A' | 188 | 179 | 3.24 | |||
10 | A" | 522 | 497 | 3.51 | |||
11 | A" | 376 | 359 | 2.76 | |||
12 | A" | 173 | 165 | 0.03 |
A | B | C |
---|---|---|
0.14818 | 0.07461 | 0.04962 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.676 | -0.676 | 0.000 |
C2 | 0.000 | 0.469 | 0.000 |
F3 | -2.000 | -0.739 | 0.000 |
F4 | -0.102 | -1.871 | 0.000 |
F5 | -0.668 | 1.634 | 0.000 |
Cl6 | 1.705 | 0.590 | 0.000 |
C1 | C2 | F3 | F4 | F5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3296 | 1.3260 | 1.3254 | 2.3100 | 2.6964 | C2 | 1.3296 | 2.3367 | 2.3423 | 1.3430 | 1.7095 | F3 | 1.3260 | 2.3367 | 2.2098 | 2.7211 | 3.9364 | F4 | 1.3254 | 2.3423 | 2.2098 | 3.5504 | 3.0532 | F5 | 2.3100 | 1.3430 | 2.7211 | 3.5504 | 2.5931 | Cl6 | 2.6964 | 1.7095 | 3.9364 | 3.0532 | 2.5931 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 119.614 | C1 | C2 | Cl6 | 124.587 | |
C2 | C1 | F3 | 123.259 | C2 | C1 | F4 | 123.826 | |
F3 | C1 | F4 | 112.916 | F5 | C2 | Cl6 | 115.799 |