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 | -636.386192 |
Energy at 298.15K | -636.388495 |
HF Energy | -635.790114 |
Nuclear repulsion energy | 148.918776 |
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' | 3398 | 3162 | 0.04 | |||
2 | A' | 3289 | 3060 | 3.33 | |||
3 | A' | 1768 | 1646 | 131.15 | |||
4 | A' | 1456 | 1354 | 3.50 | |||
5 | A' | 1243 | 1157 | 197.05 | |||
6 | A' | 983 | 914 | 43.06 | |||
7 | A' | 725 | 675 | 40.29 | |||
8 | A' | 439 | 408 | 2.53 | |||
9 | A' | 380 | 354 | 0.09 | |||
10 | A" | 846 | 787 | 67.44 | |||
11 | A" | 733 | 682 | 0.39 | |||
12 | A" | 514 | 478 | 0.61 |
A | B | C |
---|---|---|
0.35455 | 0.16824 | 0.11410 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.447 | 0.000 |
C2 | -0.979 | 1.342 | 0.000 |
F3 | 1.296 | 0.811 | 0.000 |
Cl4 | -0.179 | -1.262 | 0.000 |
H5 | -0.738 | 2.392 | 0.000 |
H6 | -2.006 | 1.024 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3263 | 1.3461 | 1.7178 | 2.0806 | 2.0877 | C2 | 1.3263 | 2.3356 | 2.7236 | 1.0773 | 1.0755 | F3 | 1.3461 | 2.3356 | 2.5440 | 2.5762 | 3.3089 | Cl4 | 1.7178 | 2.7236 | 2.5440 | 3.6962 | 2.9265 | H5 | 2.0806 | 1.0773 | 2.5762 | 3.6962 | 1.8650 | H6 | 2.0877 | 1.0755 | 3.3089 | 2.9265 | 1.8650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.552 | C1 | C2 | H6 | 120.375 | |
C2 | C1 | F3 | 121.846 | C2 | C1 | Cl4 | 126.463 | |
F3 | C1 | Cl4 | 111.690 | H5 | C2 | H6 | 120.072 |