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 | -636.377936 |
Energy at 298.15K | -636.380158 |
HF Energy | -635.775963 |
Nuclear repulsion energy | 144.467177 |
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' | 3260 | 3128 | ||||
2 | A' | 3232 | 3100 | ||||
3 | A' | 1726 | 1656 | ||||
4 | A' | 1391 | 1335 | ||||
5 | A' | 1278 | 1226 | ||||
6 | A' | 1096 | 1052 | ||||
7 | A' | 827 | 793 | ||||
8 | A' | 661 | 634 | ||||
9 | A' | 199 | 191 | ||||
10 | A" | 851 | 816 | ||||
11 | A" | 756 | 725 | ||||
12 | A" | 441 | 423 |
A | B | C |
---|---|---|
0.54076 | 0.12283 | 0.10010 |
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 | 2.132 | 1.069 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3369 | 1.7288 | 2.3561 | 1.0854 | 2.1405 | C2 | 1.3369 | 2.7026 | 1.3487 | 2.1108 | 1.0873 | Cl3 | 1.7288 | 2.7026 | 3.0259 | 2.4103 | 3.7226 | F4 | 2.3561 | 1.3487 | 3.0259 | 3.3385 | 2.0443 | H5 | 1.0854 | 2.1108 | 2.4103 | 3.3385 | 2.4972 | H6 | 2.1405 | 1.0873 | 3.7226 | 2.0443 | 2.4972 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.641 | C1 | C2 | H6 | 123.677 | |
C2 | C1 | Cl3 | 123.152 | C2 | C1 | H5 | 120.886 | |
Cl3 | C1 | H5 | 115.961 | F4 | C2 | H6 | 113.682 |