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 | -835.169391 |
Energy at 298.15K | |
HF Energy | -833.661515 |
Nuclear repulsion energy | 295.496547 |
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' | 1895 | 1895 | 61.50 | |||
2 | A' | 1400 | 1400 | 168.74 | |||
3 | A' | 1271 | 1271 | 203.66 | |||
4 | A' | 1101 | 1101 | 230.78 | |||
5 | A' | 716 | 716 | 3.30 | |||
6 | A' | 532 | 532 | 1.27 | |||
7 | A' | 474 | 474 | 0.86 | |||
8 | A' | 347 | 347 | 1.47 | |||
9 | A' | 192 | 192 | 2.67 | |||
10 | A" | 594 | 594 | 2.22 | |||
11 | A" | 391 | 391 | 1.40 | |||
12 | A" | 177 | 177 | 0.05 |
A | B | C |
---|---|---|
0.15141 | 0.07585 | 0.05053 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.679 | -0.664 | 0.000 |
C2 | 0.000 | 0.470 | 0.000 |
F3 | -1.986 | -0.722 | 0.000 |
F4 | -0.126 | -1.848 | 0.000 |
F5 | -0.639 | 1.631 | 0.000 |
Cl6 | 1.696 | 0.565 | 0.000 |
C1 | C2 | F3 | F4 | F5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3220 | 1.3084 | 1.3070 | 2.2957 | 2.6742 | C2 | 1.3220 | 2.3163 | 2.3222 | 1.3253 | 1.6988 | F3 | 1.3084 | 2.3163 | 2.1746 | 2.7113 | 3.9005 | F4 | 1.3070 | 2.3222 | 2.1746 | 3.5174 | 3.0241 | F5 | 2.2957 | 1.3253 | 2.7113 | 3.5174 | 2.5671 | Cl6 | 2.6742 | 1.6988 | 3.9005 | 3.0241 | 2.5671 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.270 | C1 | C2 | Cl6 | 124.096 | |
C2 | C1 | F3 | 123.426 | C2 | C1 | F4 | 124.077 | |
F3 | C1 | F4 | 112.497 | F5 | C2 | Cl6 | 115.634 |