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 | -636.735749 |
Energy at 298.15K | -636.730764 |
HF Energy | -635.774692 |
Nuclear repulsion energy | 145.984834 |
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' | 3440 | 3440 | 10.84 | |||
2 | A' | 3410 | 3410 | 3.36 | |||
3 | A' | 1909 | 1909 | 73.67 | |||
4 | A' | 1487 | 1487 | 34.60 | |||
5 | A' | 1371 | 1371 | 42.80 | |||
6 | A' | 1174 | 1174 | 118.27 | |||
7 | A' | 876 | 876 | 20.22 | |||
8 | A' | 708 | 708 | 32.00 | |||
9 | A' | 215 | 215 | 1.97 | |||
10 | A" | 1039 | 1039 | 0.23 | |||
11 | A" | 856 | 856 | 37.09 | |||
12 | A" | 502 | 502 | 10.70 |
A | B | C |
---|---|---|
0.54943 | 0.12278 | 0.10036 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.859 | 0.000 |
C2 | 1.238 | 0.427 | 0.000 |
Cl3 | -1.377 | -0.182 | 0.000 |
F4 | 1.568 | -0.847 | 0.000 |
H5 | -0.217 | 1.910 | 0.000 |
H6 | 2.088 | 1.084 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3116 | 1.7265 | 2.3175 | 1.0728 | 2.1004 | C2 | 1.3116 | 2.6855 | 1.3161 | 2.0779 | 1.0746 | Cl3 | 1.7265 | 2.6855 | 3.0195 | 2.3918 | 3.6896 | F4 | 2.3175 | 1.3161 | 3.0195 | 3.2846 | 2.0004 | H5 | 1.0728 | 2.0779 | 2.3918 | 3.2846 | 2.4489 | H6 | 2.1004 | 1.0746 | 3.6896 | 2.0004 | 2.4489 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.758 | C1 | C2 | H6 | 123.033 | |
C2 | C1 | Cl3 | 123.666 | C2 | C1 | H5 | 120.927 | |
Cl3 | C1 | H5 | 115.407 | F4 | C2 | H6 | 113.209 |