Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -629.612357 |
Energy at 298.15K | |
HF Energy | -629.557391 |
Nuclear repulsion energy | 144.314010 |
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' | 3617 | 3617 | 8.31 | |||
2 | A' | 3451 | 3451 | 50.73 | |||
3 | A' | 1817 | 1817 | 66.87 | |||
4 | A' | 1541 | 1541 | 4.74 | |||
5 | A' | 1333 | 1333 | 113.76 | |||
6 | A' | 1030 | 1030 | 6.75 | |||
7 | A' | 711 | 711 | 32.82 | |||
8 | A' | 411 | 411 | 0.97 | |||
9 | A' | 351 | 351 | 1.77 | |||
10 | A" | 890 | 890 | 34.05 | |||
11 | A" | 752 | 752 | 0.04 | |||
12 | A" | 509 | 509 | 2.24 |
A | B | C |
---|---|---|
0.33453 | 0.15671 | 0.10672 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.502 | 0.000 |
C2 | -1.108 | 1.267 | 0.000 |
F3 | 1.275 | 0.959 | 0.000 |
Cl4 | -0.100 | -1.319 | 0.000 |
H5 | -1.019 | 2.358 | 0.000 |
H6 | -2.103 | 0.817 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3472 | 1.3546 | 1.8232 | 2.1179 | 2.1267 | C2 | 1.3472 | 2.4036 | 2.7757 | 1.0945 | 1.0921 | F3 | 1.3546 | 2.4036 | 2.6606 | 2.6876 | 3.3814 | Cl4 | 1.8232 | 2.7757 | 2.6606 | 3.7901 | 2.9278 | H5 | 2.1179 | 1.0945 | 2.6876 | 3.7901 | 1.8845 | H6 | 2.1267 | 1.0921 | 3.3814 | 2.9278 | 1.8845 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.956 | C1 | C2 | H6 | 120.993 | |
C2 | C1 | F3 | 125.651 | C2 | C1 | Cl4 | 121.482 | |
F3 | C1 | Cl4 | 112.867 | H5 | C2 | H6 | 119.052 |