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 | -636.776979 |
Energy at 298.15K | -636.779252 |
HF Energy | -635.885081 |
Nuclear repulsion energy | 145.476413 |
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' | 3275 | 3137 | ||||
2 | A' | 3235 | 3100 | ||||
3 | A' | 1724 | 1651 | ||||
4 | A' | 1378 | 1320 | ||||
5 | A' | 1275 | 1221 | ||||
6 | A' | 1093 | 1047 | ||||
7 | A' | 821 | 787 | ||||
8 | A' | 665 | 637 | ||||
9 | A' | 197 | 189 | ||||
10 | A" | 893 | 855 | ||||
11 | A" | 768 | 736 | ||||
12 | A" | 455 | 436 |
A | B | C |
---|---|---|
0.55399 | 0.12368 | 0.10111 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.867 | 0.000 |
C2 | 1.249 | 0.419 | 0.000 |
Cl3 | -1.376 | -0.167 | 0.000 |
F4 | 1.555 | -0.876 | 0.000 |
H5 | -0.199 | 1.921 | 0.000 |
H6 | 2.103 | 1.073 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3269 | 1.7212 | 2.3358 | 1.0723 | 2.1134 | C2 | 1.3269 | 2.6898 | 1.3305 | 2.0861 | 1.0757 | Cl3 | 1.7212 | 2.6898 | 3.0163 | 2.3962 | 3.6938 | F4 | 2.3358 | 1.3305 | 3.0163 | 3.3011 | 2.0238 | H5 | 1.0723 | 2.0861 | 2.3962 | 3.3011 | 2.4538 | H6 | 2.1134 | 1.0757 | 3.6938 | 2.0238 | 2.4538 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.045 | C1 | C2 | H6 | 122.863 | |
C2 | C1 | Cl3 | 123.367 | C2 | C1 | H5 | 120.435 | |
Cl3 | C1 | H5 | 116.199 | F4 | C2 | H6 | 114.091 |