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 | -636.693648 |
Energy at 298.15K | -636.695714 |
HF Energy | -635.874013 |
Nuclear repulsion energy | 140.081133 |
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' | 3231 | 3050 | ||||
2 | A' | 3224 | 3042 | ||||
3 | A' | 1674 | 1579 | ||||
4 | A' | 1319 | 1245 | ||||
5 | A' | 1240 | 1170 | ||||
6 | A' | 1137 | 1073 | ||||
7 | A' | 893 | 843 | ||||
8 | A' | 451 | 425 | ||||
9 | A' | 270 | 255 | ||||
10 | A" | 911 | 860 | ||||
11 | A" | 797 | 752 | ||||
12 | A" | 271 | 255 |
A | B | C |
---|---|---|
1.79933 | 0.08202 | 0.07845 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.481 | 0.000 |
C2 | 1.017 | -0.380 | 0.000 |
Cl3 | -1.631 | -0.077 | 0.000 |
F4 | 2.284 | 0.068 | 0.000 |
H5 | 0.140 | 1.554 | 0.000 |
H6 | 0.935 | -1.459 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3324 | 1.7244 | 2.3213 | 1.0816 | 2.1535 | C2 | 1.3324 | 2.6657 | 1.3437 | 2.1227 | 1.0821 | Cl3 | 1.7244 | 2.6657 | 3.9183 | 2.4083 | 2.9148 | F4 | 2.3213 | 1.3437 | 3.9183 | 2.6083 | 2.0370 | H5 | 1.0816 | 2.1227 | 2.4083 | 2.6083 | 3.1154 | H6 | 2.1535 | 1.0821 | 2.9148 | 2.0370 | 3.1154 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.311 | C1 | C2 | H6 | 125.909 | |
C2 | C1 | Cl3 | 120.856 | C2 | C1 | H5 | 122.783 | |
Cl3 | C1 | H5 | 116.361 | F4 | C2 | H6 | 113.780 |