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 | -636.377221 |
Energy at 298.15K | -636.379445 |
HF Energy | -635.776023 |
Nuclear repulsion energy | 144.500115 |
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' | 3261 | 3138 | ||||
2 | A' | 3233 | 3111 | ||||
3 | A' | 1728 | 1663 | ||||
4 | A' | 1392 | 1340 | ||||
5 | A' | 1279 | 1231 | ||||
6 | A' | 1098 | 1056 | ||||
7 | A' | 828 | 796 | ||||
8 | A' | 662 | 637 | ||||
9 | A' | 199 | 192 | ||||
10 | A" | 852 | 820 | ||||
11 | A" | 756 | 728 | ||||
12 | A" | 441 | 425 |
A | B | C |
---|---|---|
0.54111 | 0.12288 | 0.10014 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.877 | 0.000 |
C2 | 1.257 | 0.423 | 0.000 |
Cl3 | -1.381 | -0.163 | 0.000 |
F4 | 1.556 | -0.892 | 0.000 |
H5 | -0.208 | 1.942 | 0.000 |
H6 | 2.131 | 1.069 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3366 | 1.7284 | 2.3555 | 1.0853 | 2.1400 | C2 | 1.3366 | 2.7020 | 1.3481 | 2.1104 | 1.0872 | Cl3 | 1.7284 | 2.7020 | 3.0253 | 2.4099 | 3.7219 | F4 | 2.3555 | 1.3481 | 3.0253 | 3.3377 | 2.0438 | H5 | 1.0853 | 2.1104 | 2.4099 | 3.3377 | 2.4966 | H6 | 2.1400 | 1.0872 | 3.7219 | 2.0438 | 2.4966 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.650 | C1 | C2 | H6 | 123.666 | |
C2 | C1 | Cl3 | 123.155 | C2 | C1 | H5 | 120.884 | |
Cl3 | C1 | H5 | 115.961 | F4 | C2 | H6 | 113.684 |