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 | C4V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1355.331485 |
Energy at 298.15K | -1355.335735 |
HF Energy | -1354.040586 |
Nuclear repulsion energy | 627.624504 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 903 | 903 | 428.03 | |||
2 | A1 | 710 | 710 | 2.84 | |||
3 | A1 | 599 | 599 | 97.26 | |||
4 | A1 | 406 | 406 | 1.58 | |||
5 | B1 | 476 | 476 | 0.00 | |||
6 | B2 | 664 | 664 | 0.00 | |||
7 | B2 | 334 | 334 | 0.00 | |||
8 | E | 978 | 978 | 352.45 | |||
8 | E | 978 | 978 | 352.45 | |||
9 | E | 555 | 555 | 22.35 | |||
9 | E | 555 | 555 | 22.35 | |||
10 | E | 425 | 425 | 1.45 | |||
10 | E | 425 | 425 | 1.45 | |||
11 | E | 263 | 263 | 0.04 | |||
11 | E | 263 | 263 | 0.04 |
A | B | C |
---|---|---|
0.08529 | 0.05840 | 0.05840 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.257 |
Cl2 | 0.000 | 0.000 | 1.820 |
F3 | 0.000 | 1.613 | -0.279 |
F4 | 1.613 | 0.000 | -0.279 |
F5 | 0.000 | -1.613 | -0.279 |
F6 | -1.613 | 0.000 | -0.279 |
F7 | 0.000 | 0.000 | -1.863 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0770 | 1.6129 | 1.6129 | 1.6129 | 1.6129 | 1.6065 | Cl2 | 2.0770 | 2.6475 | 2.6475 | 2.6475 | 2.6475 | 3.6835 | F3 | 1.6129 | 2.6475 | 2.2807 | 3.2255 | 2.2807 | 2.2604 | F4 | 1.6129 | 2.6475 | 2.2807 | 2.2807 | 3.2255 | 2.2604 | F5 | 1.6129 | 2.6475 | 3.2255 | 2.2807 | 2.2807 | 2.2604 | F6 | 1.6129 | 2.6475 | 2.2807 | 3.2255 | 2.2807 | 2.2604 | F7 | 1.6065 | 3.6835 | 2.2604 | 2.2604 | 2.2604 | 2.2604 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.802 | Cl2 | S1 | F4 | 90.802 | |
Cl2 | S1 | F5 | 90.802 | Cl2 | S1 | F6 | 90.802 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.989 | |
F3 | S1 | F5 | 178.395 | F3 | S1 | F6 | 89.989 | |
F3 | S1 | F7 | 89.198 | F4 | S1 | F5 | 89.989 | |
F4 | S1 | F6 | 178.395 | F4 | S1 | F7 | 89.198 | |
F5 | S1 | F6 | 89.989 | F5 | S1 | F7 | 89.198 | |
F6 | S1 | F7 | 89.198 |