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 | -636.424553 |
Energy at 298.15K | -636.426869 |
HF Energy | -635.811898 |
Nuclear repulsion energy | 148.446344 |
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' | 3338 | 3193 | 0.11 | |||
2 | A' | 3224 | 3084 | 3.18 | |||
3 | A' | 1763 | 1686 | 125.83 | |||
4 | A' | 1416 | 1355 | 5.40 | |||
5 | A' | 1247 | 1193 | 182.30 | |||
6 | A' | 977 | 935 | 33.75 | |||
7 | A' | 712 | 681 | 41.05 | |||
8 | A' | 435 | 416 | 2.11 | |||
9 | A' | 374 | 358 | 0.17 | |||
10 | A" | 864 | 827 | 54.56 | |||
11 | A" | 732 | 700 | 0.28 | |||
12 | A" | 536 | 513 | 0.03 |
A | B | C |
---|---|---|
0.35163 | 0.16739 | 0.11340 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.456 | 0.000 |
C2 | -1.029 | 1.306 | 0.000 |
F3 | 1.272 | 0.856 | 0.000 |
Cl4 | -0.140 | -1.270 | 0.000 |
H5 | -0.834 | 2.381 | 0.000 |
H6 | -2.054 | 0.934 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3349 | 1.3335 | 1.7322 | 2.0978 | 2.1091 | C2 | 1.3349 | 2.3450 | 2.7255 | 1.0928 | 1.0904 | F3 | 1.3335 | 2.3450 | 2.5528 | 2.5999 | 3.3272 | Cl4 | 1.7322 | 2.7255 | 2.5528 | 3.7168 | 2.9192 | H5 | 2.0978 | 1.0928 | 2.5999 | 3.7168 | 1.8934 | H6 | 2.1091 | 1.0904 | 3.3272 | 2.9192 | 1.8934 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.228 | C1 | C2 | H6 | 120.493 | |
C2 | C1 | F3 | 122.997 | C2 | C1 | Cl4 | 124.901 | |
F3 | C1 | Cl4 | 112.102 | H5 | C2 | H6 | 120.279 |