Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -636.427552 |
Energy at 298.15K | -636.429813 |
HF Energy | -635.810300 |
Nuclear repulsion energy | 144.121413 |
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 | 3142 | 8.38 | |||
2 | A' | 3247 | 3115 | 3.45 | |||
3 | A' | 1752 | 1681 | 55.92 | |||
4 | A' | 1372 | 1317 | 26.98 | |||
5 | A' | 1267 | 1216 | 33.09 | |||
6 | A' | 1089 | 1045 | 80.74 | |||
7 | A' | 822 | 789 | 15.90 | |||
8 | A' | 664 | 637 | 20.50 | |||
9 | A' | 196 | 188 | 1.45 | |||
10 | A" | 891 | 854 | 0.07 | |||
11 | A" | 765 | 734 | 34.56 | |||
12 | A" | 452 | 434 | 7.82 |
A | B | C |
---|---|---|
0.54397 | 0.12141 | 0.09926 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.876 | 0.000 |
C2 | 1.259 | 0.418 | 0.000 |
Cl3 | -1.389 | -0.167 | 0.000 |
F4 | 1.570 | -0.885 | 0.000 |
H5 | -0.200 | 1.949 | 0.000 |
H6 | 2.127 | 1.085 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3401 | 1.7366 | 2.3590 | 1.0922 | 2.1374 | C2 | 1.3401 | 2.7120 | 1.3390 | 2.1159 | 1.0945 | Cl3 | 1.7366 | 2.7120 | 3.0448 | 2.4270 | 3.7321 | F4 | 2.3590 | 1.3390 | 3.0448 | 3.3418 | 2.0467 | H5 | 1.0922 | 2.1159 | 2.4270 | 3.3418 | 2.4830 | H6 | 2.1374 | 1.0945 | 3.7321 | 2.0467 | 2.4830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.403 | C1 | C2 | H6 | 122.467 | |
C2 | C1 | Cl3 | 123.121 | C2 | C1 | H5 | 120.561 | |
Cl3 | C1 | H5 | 116.318 | F4 | C2 | H6 | 114.130 |