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 | -636.503250 |
Energy at 298.15K | -636.505506 |
HF Energy | -635.845166 |
Nuclear repulsion energy | 148.587924 |
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' | 3281 | 3158 | ||||
2 | A' | 3174 | 3055 | ||||
3 | A' | 1705 | 1641 | ||||
4 | A' | 1422 | 1369 | ||||
5 | A' | 1224 | 1178 | ||||
6 | A' | 973 | 937 | ||||
7 | A' | 703 | 677 | ||||
8 | A' | 434 | 417 | ||||
9 | A' | 373 | 359 | ||||
10 | A" | 817 | 786 | ||||
11 | A" | 719 | 692 | ||||
12 | A" | 507 | 488 |
A | B | C |
---|---|---|
0.35278 | 0.16746 | 0.11356 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.453 | 0.000 |
C2 | -1.025 | 1.307 | 0.000 |
F3 | 1.272 | 0.856 | 0.000 |
Cl4 | -0.143 | -1.270 | 0.000 |
H5 | -0.827 | 2.375 | 0.000 |
H6 | -2.047 | 0.947 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3341 | 1.3347 | 1.7283 | 2.0925 | 2.1059 | C2 | 1.3341 | 2.3410 | 2.7234 | 1.0860 | 1.0837 | F3 | 1.3347 | 2.3410 | 2.5536 | 2.5914 | 3.3207 | Cl4 | 1.7283 | 2.7234 | 2.5536 | 3.7082 | 2.9225 | H5 | 2.0925 | 1.0860 | 2.5914 | 3.7082 | 1.8777 | H6 | 2.1059 | 1.0837 | 3.3207 | 2.9225 | 1.8777 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.336 | C1 | C2 | H6 | 120.802 | |
C2 | C1 | F3 | 122.604 | C2 | C1 | Cl4 | 125.074 | |
F3 | C1 | Cl4 | 112.322 | H5 | C2 | H6 | 119.863 |