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 | -632.979436 |
Energy at 298.15K | -632.981653 |
HF Energy | -632.622082 |
Nuclear repulsion energy | 144.076785 |
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' | 3342 | 3191 | 0.88 | |||
2 | A' | 3236 | 3090 | 5.41 | |||
3 | A' | 1728 | 1650 | 104.17 | |||
4 | A' | 1515 | 1447 | 1.97 | |||
5 | A' | 1226 | 1171 | 168.18 | |||
6 | A' | 994 | 949 | 28.19 | |||
7 | A' | 610 | 582 | 52.41 | |||
8 | A' | 403 | 385 | 0.25 | |||
9 | A' | 345 | 329 | 1.00 | |||
10 | A" | 948 | 905 | 89.62 | |||
11 | A" | 751 | 717 | 0.90 | |||
12 | A" | 517 | 494 | 0.03 |
A | B | C |
---|---|---|
0.33746 | 0.15479 | 0.10612 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.514 | 0.000 |
C2 | -1.064 | 1.304 | 0.000 |
F3 | 1.299 | 0.927 | 0.000 |
Cl4 | -0.136 | -1.325 | 0.000 |
H5 | -0.938 | 2.379 | 0.000 |
H6 | -2.059 | 0.888 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3248 | 1.3634 | 1.8441 | 2.0874 | 2.0925 | C2 | 1.3248 | 2.3930 | 2.7876 | 1.0822 | 1.0789 | F3 | 1.3634 | 2.3930 | 2.6705 | 2.6676 | 3.3586 | Cl4 | 1.8441 | 2.7876 | 2.6705 | 3.7896 | 2.9311 | H5 | 2.0874 | 1.0822 | 2.6676 | 3.7896 | 1.8655 | H6 | 2.0925 | 1.0789 | 3.3586 | 2.9311 | 1.8655 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.942 | C1 | C2 | H6 | 120.705 | |
C2 | C1 | F3 | 125.791 | C2 | C1 | Cl4 | 122.356 | |
F3 | C1 | Cl4 | 111.853 | H5 | C2 | H6 | 119.353 |