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 | -1057.391119 |
Energy at 298.15K | -1057.393129 |
HF Energy | -1056.828264 |
Nuclear repulsion energy | 211.005115 |
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' | 3231 | 3047 | 7.46 | |||
2 | A' | 1382 | 1303 | 23.40 | |||
3 | A' | 1133 | 1068 | 174.09 | |||
4 | A' | 776 | 732 | 43.35 | |||
5 | A' | 468 | 442 | 2.04 | |||
6 | A' | 291 | 275 | 0.24 | |||
7 | A" | 1345 | 1268 | 70.74 | |||
8 | A" | 855 | 806 | 237.91 | |||
9 | A" | 374 | 353 | 0.60 |
A | B | C |
---|---|---|
0.23291 | 0.10910 | 0.07781 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.178 | 0.518 | 0.000 |
H2 | -1.083 | 1.124 | 0.000 |
F3 | 0.913 | 1.316 | 0.000 |
Cl4 | -0.178 | -0.473 | 1.462 |
Cl5 | -0.178 | -0.473 | -1.462 |
C1 | H2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0890 | 1.3524 | 1.7657 | 1.7657 | H2 | 1.0890 | 2.0054 | 2.3462 | 2.3462 | F3 | 1.3524 | 2.0054 | 2.5550 | 2.5550 | Cl4 | 1.7657 | 2.3462 | 2.5550 | 2.9235 | Cl5 | 1.7657 | 2.3462 | 2.5550 | 2.9235 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 109.984 | H2 | C1 | Cl4 | 108.198 | |
H2 | C1 | Cl5 | 108.198 | F3 | C1 | Cl4 | 109.339 | |
F3 | C1 | Cl5 | 109.339 | Cl4 | C1 | Cl5 | 111.759 |