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 | -636.367616 |
Energy at 298.15K | -636.369904 |
HF Energy | -635.780762 |
Nuclear repulsion energy | 145.241934 |
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' | 3342 | 3123 | 8.49 | |||
2 | A' | 3313 | 3096 | 4.46 | |||
3 | A' | 1755 | 1639 | 49.98 | |||
4 | A' | 1411 | 1318 | 23.81 | |||
5 | A' | 1296 | 1211 | 23.11 | |||
6 | A' | 1112 | 1039 | 80.67 | |||
7 | A' | 845 | 789 | 17.13 | |||
8 | A' | 676 | 631 | 18.35 | |||
9 | A' | 201 | 188 | 1.45 | |||
10 | A" | 892 | 833 | 0.13 | |||
11 | A" | 779 | 728 | 37.22 | |||
12 | A" | 460 | 430 | 8.24 |
A | B | C |
---|---|---|
0.54776 | 0.12389 | 0.10104 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.870 | 0.000 |
C2 | 1.250 | 0.416 | 0.000 |
Cl3 | -1.375 | -0.157 | 0.000 |
F4 | 1.550 | -0.894 | 0.000 |
H5 | -0.195 | 1.929 | 0.000 |
H6 | 2.114 | 1.063 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3305 | 1.7160 | 2.3480 | 1.0765 | 2.1223 | C2 | 1.3305 | 2.6866 | 1.3431 | 2.0925 | 1.0788 | Cl3 | 1.7160 | 2.6866 | 3.0157 | 2.3965 | 3.6952 | F4 | 2.3480 | 1.3431 | 3.0157 | 3.3182 | 2.0359 | H5 | 1.0765 | 2.0925 | 2.3965 | 3.3182 | 2.4655 | H6 | 2.1223 | 1.0788 | 3.6952 | 2.0359 | 2.4655 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.863 | C1 | C2 | H6 | 123.164 | |
C2 | C1 | Cl3 | 123.247 | C2 | C1 | H5 | 120.400 | |
Cl3 | C1 | H5 | 116.353 | F4 | C2 | H6 | 113.973 |