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 | -636.515843 |
Energy at 298.15K | -636.518030 |
HF Energy | -635.823271 |
Nuclear repulsion energy | 143.429629 |
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' | 3254 | 3174 | ||||
2 | A' | 3231 | 3150 | ||||
3 | A' | 1683 | 1641 | ||||
4 | A' | 1329 | 1296 | ||||
5 | A' | 1221 | 1191 | ||||
6 | A' | 1039 | 1014 | ||||
7 | A' | 799 | 779 | ||||
8 | A' | 647 | 631 | ||||
9 | A' | 190 | 185 | ||||
10 | A" | 835 | 814 | ||||
11 | A" | 736 | 718 | ||||
12 | A" | 437 | 426 |
A | B | C |
---|---|---|
0.53451 | 0.12085 | 0.09857 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.881 | 0.000 |
C2 | 1.267 | 0.426 | 0.000 |
Cl3 | -1.392 | -0.163 | 0.000 |
F4 | 1.569 | -0.899 | 0.000 |
H5 | -0.203 | 1.953 | 0.000 |
H6 | 2.146 | 1.075 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3465 | 1.7398 | 2.3726 | 1.0918 | 2.1552 | C2 | 1.3465 | 2.7239 | 1.3590 | 2.1205 | 1.0929 | Cl3 | 1.7398 | 2.7239 | 3.0510 | 2.4272 | 3.7488 | F4 | 2.3726 | 1.3590 | 3.0510 | 3.3583 | 2.0574 | H5 | 1.0918 | 2.1205 | 2.4272 | 3.3583 | 2.5084 | H6 | 2.1552 | 1.0929 | 3.7488 | 2.0574 | 2.5084 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.550 | C1 | C2 | H6 | 123.799 | |
C2 | C1 | Cl3 | 123.405 | C2 | C1 | H5 | 120.473 | |
Cl3 | C1 | H5 | 116.122 | F4 | C2 | H6 | 113.651 |