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 | -1057.056170 |
Energy at 298.15K | -1057.057938 |
HF Energy | -1056.727537 |
Nuclear repulsion energy | 201.572180 |
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' | 3213 | 3096 | 3.13 | |||
2 | A' | 1316 | 1268 | 19.05 | |||
3 | A' | 1055 | 1017 | 133.82 | |||
4 | A' | 665 | 641 | 42.84 | |||
5 | A' | 406 | 391 | 3.38 | |||
6 | A' | 256 | 247 | 0.67 | |||
7 | A" | 1262 | 1216 | 60.64 | |||
8 | A" | 728 | 702 | 198.68 | |||
9 | A" | 337 | 325 | 0.89 |
A | B | C |
---|---|---|
0.21501 | 0.09859 | 0.07075 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.190 | 0.550 | 0.000 |
H2 | -1.080 | 1.176 | 0.000 |
F3 | 0.966 | 1.353 | 0.000 |
Cl4 | -0.190 | -0.490 | 1.538 |
Cl5 | -0.190 | -0.490 | -1.538 |
C1 | H2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0883 | 1.4083 | 1.8562 | 1.8562 | H2 | 1.0883 | 2.0541 | 2.4356 | 2.4356 | F3 | 1.4083 | 2.0541 | 2.6641 | 2.6641 | Cl4 | 1.8562 | 2.4356 | 2.6641 | 3.0760 | Cl5 | 1.8562 | 2.4356 | 2.6641 | 3.0760 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 110.068 | H2 | C1 | Cl4 | 108.810 | |
H2 | C1 | Cl5 | 108.810 | F3 | C1 | Cl4 | 108.619 | |
F3 | C1 | Cl5 | 108.619 | Cl4 | C1 | Cl5 | 111.908 |