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 | -637.211611 |
Energy at 298.15K | |
HF Energy | -636.978049 |
Nuclear repulsion energy | 144.957429 |
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' | 3268 | 3268 | 8.54 | |||
2 | A' | 3236 | 3236 | 4.74 | |||
3 | A' | 1720 | 1720 | 60.45 | |||
4 | A' | 1366 | 1366 | 24.17 | |||
5 | A' | 1271 | 1271 | 31.29 | |||
6 | A' | 1086 | 1086 | 102.48 | |||
7 | A' | 817 | 817 | 18.32 | |||
8 | A' | 662 | 662 | 24.18 | |||
9 | A' | 199 | 199 | 1.45 | |||
10 | A" | 894 | 894 | ||||
11 | A" | 762 | 762 | 48.85 | |||
12 | A" | 460 | 460 | 10.64 |
A | B | C |
---|---|---|
0.55132 | 0.12262 | 0.10031 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.869 | 0.000 |
C2 | 1.250 | 0.424 | 0.000 |
Cl3 | -1.382 | -0.171 | 0.000 |
F4 | 1.566 | -0.873 | 0.000 |
H5 | -0.213 | 1.926 | 0.000 |
H6 | 2.107 | 1.083 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3268 | 1.7294 | 2.3424 | 1.0783 | 2.1183 | C2 | 1.3268 | 2.6983 | 1.3350 | 2.0965 | 1.0816 | Cl3 | 1.7294 | 2.6983 | 3.0304 | 2.4009 | 3.7079 | F4 | 2.3424 | 1.3350 | 3.0304 | 3.3164 | 2.0296 | H5 | 1.0783 | 2.0965 | 2.4009 | 3.3164 | 2.4686 | H6 | 2.1183 | 1.0816 | 3.7079 | 2.0296 | 2.4686 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.287 | C1 | C2 | H6 | 122.863 | |
C2 | C1 | Cl3 | 123.451 | C2 | C1 | H5 | 120.968 | |
Cl3 | C1 | H5 | 115.581 | F4 | C2 | H6 | 113.850 |