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 | -636.512598 |
Energy at 298.15K | -636.514899 |
HF Energy | -635.870707 |
Nuclear repulsion energy | 149.033978 |
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' | 3341 | 3167 | 0.05 | |||
2 | A' | 3234 | 3066 | 2.65 | |||
3 | A' | 1758 | 1666 | 130.73 | |||
4 | A' | 1447 | 1371 | 4.06 | |||
5 | A' | 1238 | 1174 | 195.04 | |||
6 | A' | 982 | 931 | 37.75 | |||
7 | A' | 713 | 676 | 41.35 | |||
8 | A' | 442 | 419 | 1.87 | |||
9 | A' | 380 | 361 | 0.16 | |||
10 | A" | 824 | 781 | 57.92 | |||
11 | A" | 731 | 693 | 0.18 | |||
12 | A" | 511 | 484 | 0.43 |
A | B | C |
---|---|---|
0.35800 | 0.16752 | 0.11412 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.456 | 0.000 |
C2 | -1.001 | 1.316 | 0.000 |
F3 | 1.274 | 0.843 | 0.000 |
Cl4 | -0.155 | -1.268 | 0.000 |
H5 | -0.792 | 2.375 | 0.000 |
H6 | -2.021 | 0.970 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3202 | 1.3310 | 1.7310 | 2.0761 | 2.0853 | C2 | 1.3202 | 2.3235 | 2.7193 | 1.0792 | 1.0768 | F3 | 1.3310 | 2.3235 | 2.5491 | 2.5717 | 3.2968 | Cl4 | 1.7310 | 2.7193 | 2.5491 | 3.6983 | 2.9137 | H5 | 2.0761 | 1.0792 | 2.5717 | 3.6983 | 1.8665 | H6 | 2.0853 | 1.0768 | 3.2968 | 2.9137 | 1.8665 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.490 | C1 | C2 | H6 | 120.572 | |
C2 | C1 | F3 | 122.427 | C2 | C1 | Cl4 | 125.524 | |
F3 | C1 | Cl4 | 112.049 | H5 | C2 | H6 | 119.938 |