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 | -636.568468 |
Energy at 298.15K | -636.570599 |
HF Energy | -635.795913 |
Nuclear repulsion energy | 140.816802 |
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' | 3293 | 3100 | 8.23 | |||
2 | A' | 3279 | 3088 | 5.31 | |||
3 | A' | 1759 | 1657 | 28.78 | |||
4 | A' | 1362 | 1282 | 0.15 | |||
5 | A' | 1259 | 1185 | 3.72 | |||
6 | A' | 1205 | 1135 | 158.18 | |||
7 | A' | 911 | 858 | 41.41 | |||
8 | A' | 463 | 436 | 1.81 | |||
9 | A' | 275 | 259 | 6.09 | |||
10 | A" | 964 | 907 | 39.15 | |||
11 | A" | 835 | 786 | 12.56 | |||
12 | A" | 283 | 266 | 1.85 |
A | B | C |
---|---|---|
1.82630 | 0.08275 | 0.07917 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.483 | 0.000 |
C2 | 1.019 | -0.361 | 0.000 |
Cl3 | -1.624 | -0.090 | 0.000 |
F4 | 2.272 | 0.076 | 0.000 |
H5 | 0.123 | 1.554 | 0.000 |
H6 | 0.931 | -1.438 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3227 | 1.7224 | 2.3083 | 1.0782 | 2.1345 | C2 | 1.3227 | 2.6567 | 1.3272 | 2.1140 | 1.0804 | Cl3 | 1.7224 | 2.6567 | 3.8998 | 2.3994 | 2.8890 | F4 | 2.3083 | 1.3272 | 3.8998 | 2.6085 | 2.0217 | H5 | 1.0782 | 2.1140 | 2.3994 | 2.6085 | 3.0990 | H6 | 2.1345 | 1.0804 | 2.8890 | 2.0217 | 3.0990 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.167 | C1 | C2 | H6 | 125.003 | |
C2 | C1 | Cl3 | 120.925 | C2 | C1 | H5 | 123.085 | |
Cl3 | C1 | H5 | 115.989 | F4 | C2 | H6 | 113.830 |