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 | -637.162867 |
Energy at 298.15K | |
HF Energy | -636.921099 |
Nuclear repulsion energy | 149.620699 |
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' | 3336 | 3336 | 0.54 | |||
2 | A' | 3225 | 3225 | 4.77 | |||
3 | A' | 1733 | 1733 | 138.86 | |||
4 | A' | 1423 | 1423 | 4.13 | |||
5 | A' | 1220 | 1220 | 178.53 | |||
6 | A' | 978 | 978 | 28.54 | |||
7 | A' | 700 | 700 | 46.30 | |||
8 | A' | 436 | 436 | 1.25 | |||
9 | A' | 372 | 372 | 0.15 | |||
10 | A" | 861 | 861 | 54.38 | |||
11 | A" | 736 | 736 | 0.23 | |||
12 | A" | 547 | 547 | 0.12 |
A | B | C |
---|---|---|
0.35697 | 0.17002 | 0.11517 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.459 | 0.000 |
C2 | -1.024 | 1.296 | 0.000 |
F3 | 1.261 | 0.848 | 0.000 |
Cl4 | -0.137 | -1.261 | 0.000 |
H5 | -0.838 | 2.359 | 0.000 |
H6 | -2.035 | 0.925 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3223 | 1.3193 | 1.7256 | 2.0771 | 2.0873 | C2 | 1.3223 | 2.3279 | 2.7064 | 1.0796 | 1.0767 | F3 | 1.3193 | 2.3279 | 2.5301 | 2.5866 | 3.2962 | Cl4 | 1.7256 | 2.7064 | 2.5301 | 3.6879 | 2.8950 | H5 | 2.0771 | 1.0796 | 2.5866 | 3.6879 | 1.8678 | H6 | 2.0873 | 1.0767 | 3.2962 | 2.8950 | 1.8678 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.372 | C1 | C2 | H6 | 120.595 | |
C2 | C1 | F3 | 123.592 | C2 | C1 | Cl4 | 124.711 | |
F3 | C1 | Cl4 | 111.697 | H5 | C2 | H6 | 120.033 |