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 | -50.901577 |
Energy at 298.15K | -50.903488 |
HF Energy | -50.566775 |
Nuclear repulsion energy | 54.456841 |
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' | 3227 | 3149 | 2.28 | |||
2 | A' | 3217 | 3140 | 6.02 | |||
3 | A' | 1610 | 1571 | 12.67 | |||
4 | A' | 1296 | 1265 | 1.47 | |||
5 | A' | 1233 | 1203 | 4.98 | |||
6 | A' | 1014 | 989 | 113.54 | |||
7 | A' | 815 | 796 | 43.90 | |||
8 | A' | 408 | 399 | 2.25 | |||
9 | A' | 253 | 247 | 10.20 | |||
10 | A" | 894 | 873 | 102.85 | |||
11 | A" | 714 | 697 | 2.97 | |||
12 | A" | 250 | 244 | 3.74 |
A | B | C |
---|---|---|
1.69473 | 0.07529 | 0.07209 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.494 | 0.000 |
C2 | 1.061 | -0.354 | 0.000 |
Cl3 | -1.700 | -0.163 | 0.000 |
F4 | 2.378 | 0.199 | 0.000 |
H5 | 0.074 | 1.578 | 0.000 |
H6 | 1.061 | -1.441 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3580 | 1.8225 | 2.3959 | 1.0871 | 2.2071 | C2 | 1.3580 | 2.7680 | 1.4276 | 2.1697 | 1.0879 | Cl3 | 1.8225 | 2.7680 | 4.0938 | 2.4855 | 3.0432 | F4 | 2.3959 | 1.4276 | 4.0938 | 2.6855 | 2.1032 | H5 | 1.0871 | 2.1697 | 2.4855 | 2.6855 | 3.1773 | H6 | 2.2071 | 1.0879 | 3.0432 | 2.1032 | 3.1773 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 118.634 | C1 | C2 | H6 | 128.606 | |
C2 | C1 | Cl3 | 120.285 | C2 | C1 | H5 | 124.719 | |
Cl3 | C1 | H5 | 114.997 | F4 | C2 | H6 | 112.760 |