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 | -50.851143 |
Energy at 298.15K | -50.853192 |
HF Energy | -50.557514 |
Nuclear repulsion energy | 55.502144 |
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' | 3272 | 3162 | 21.04 | |||
2 | A' | 3238 | 3129 | 3.76 | |||
3 | A' | 1645 | 1590 | 32.19 | |||
4 | A' | 1318 | 1274 | 19.67 | |||
5 | A' | 1216 | 1175 | 9.26 | |||
6 | A' | 976 | 943 | 86.79 | |||
7 | A' | 748 | 723 | 13.50 | |||
8 | A' | 600 | 579 | 18.59 | |||
9 | A' | 185 | 178 | 2.16 | |||
10 | A" | 790 | 764 | 2.40 | |||
11 | A" | 721 | 697 | 74.90 | |||
12 | A" | 405 | 391 | 11.65 |
A | B | C |
---|---|---|
0.49359 | 0.11306 | 0.09199 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.920 | 0.000 |
C2 | 1.306 | 0.473 | 0.000 |
Cl3 | -1.439 | -0.192 | 0.000 |
F4 | 1.631 | -0.910 | 0.000 |
H5 | -0.241 | 1.990 | 0.000 |
H6 | 2.193 | 1.117 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3804 | 1.8189 | 2.4516 | 1.0968 | 2.2021 | C2 | 1.3804 | 2.8250 | 1.4209 | 2.1669 | 1.0964 | Cl3 | 1.8189 | 2.8250 | 3.1537 | 2.4891 | 3.8615 | F4 | 2.4516 | 1.4209 | 3.1537 | 3.4521 | 2.1040 | H5 | 1.0968 | 2.1669 | 2.4891 | 3.4521 | 2.5862 | H6 | 2.2021 | 1.0964 | 3.8615 | 2.1040 | 2.5862 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.113 | C1 | C2 | H6 | 125.122 | |
C2 | C1 | Cl3 | 123.433 | C2 | C1 | H5 | 121.598 | |
Cl3 | C1 | H5 | 114.969 | F4 | C2 | H6 | 112.765 |