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 | -636.055835 |
Energy at 298.15K | -636.058032 |
HF Energy | -635.691973 |
Nuclear repulsion energy | 144.152667 |
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' | 3317 | 3317 | 0.14 | |||
2 | A' | 3216 | 3216 | 2.60 | |||
3 | A' | 1746 | 1746 | 87.90 | |||
4 | A' | 1476 | 1476 | 0.53 | |||
5 | A' | 1215 | 1215 | 149.06 | |||
6 | A' | 962 | 962 | 34.32 | |||
7 | A' | 645 | 645 | 40.17 | |||
8 | A' | 407 | 407 | 1.98 | |||
9 | A' | 353 | 353 | 0.92 | |||
10 | A" | 921 | 921 | 73.74 | |||
11 | A" | 733 | 733 | 1.96 | |||
12 | A" | 488 | 488 | 0.03 |
A | B | C |
---|---|---|
0.33899 | 0.15514 | 0.10643 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.484 | 0.000 |
C2 | -0.981 | 1.386 | 0.000 |
F3 | 1.342 | 0.842 | 0.000 |
Cl4 | -0.202 | -1.314 | 0.000 |
H5 | -0.742 | 2.446 | 0.000 |
H6 | -2.022 | 1.084 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3325 | 1.3893 | 1.8090 | 2.0977 | 2.1092 | C2 | 1.3325 | 2.3862 | 2.8097 | 1.0866 | 1.0843 | F3 | 1.3893 | 2.3862 | 2.6517 | 2.6304 | 3.3733 | Cl4 | 1.8090 | 2.8097 | 2.6517 | 3.7983 | 3.0100 | H5 | 2.0977 | 1.0866 | 2.6304 | 3.7983 | 1.8694 | H6 | 2.1092 | 1.0843 | 3.3733 | 3.0100 | 1.8694 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.911 | C1 | C2 | H6 | 121.208 | |
C2 | C1 | F3 | 122.476 | C2 | C1 | Cl4 | 126.190 | |
F3 | C1 | Cl4 | 111.334 | H5 | C2 | H6 | 118.881 |