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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -871.250946 |
Energy at 298.15K | -871.254583 |
HF Energy | -870.084496 |
Nuclear repulsion energy | 411.323032 |
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 | 1424 | 1360 | 265.83 | |||
2 | A1 | 786 | 751 | 64.46 | |||
3 | A1 | 599 | 573 | 7.17 | |||
4 | A1 | 561 | 536 | 37.37 | |||
5 | A1 | 185 | 177 | 0.02 | |||
6 | A2 | 549 | 525 | 0.00 | |||
7 | B1 | 916 | 875 | 269.72 | |||
8 | B1 | 553 | 528 | 32.43 | |||
9 | B1 | 265 | 253 | 0.21 | |||
10 | B2 | 852 | 814 | 506.11 | |||
11 | B2 | 634 | 606 | 38.01 | |||
12 | B2 | 548 | 524 | 0.28 |
A | B | C |
---|---|---|
0.13613 | 0.10715 | 0.10474 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.141 |
O2 | 0.000 | 0.000 | 1.554 |
F3 | 0.000 | 1.600 | -0.080 |
F4 | 0.000 | -1.600 | -0.080 |
F5 | 1.295 | 0.000 | -0.736 |
F6 | -1.295 | 0.000 | -0.736 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4135 | 1.6147 | 1.6147 | 1.5642 | 1.5642 | O2 | 1.4135 | 2.2867 | 2.2867 | 2.6315 | 2.6315 | F3 | 1.6147 | 2.2867 | 3.1992 | 2.1604 | 2.1604 | F4 | 1.6147 | 2.2867 | 3.1992 | 2.1604 | 2.1604 | F5 | 1.5642 | 2.6315 | 2.1604 | 2.1604 | 2.5902 | F6 | 1.5642 | 2.6315 | 2.1604 | 2.1604 | 2.5902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.852 | O2 | S1 | F4 | 97.852 | |
O2 | S1 | F5 | 124.111 | O2 | S1 | F6 | 124.111 | |
F3 | S1 | F4 | 164.297 | F3 | S1 | F5 | 85.606 | |
F3 | S1 | F6 | 85.606 | F4 | S1 | F5 | 85.606 | |
F4 | S1 | F6 | 85.606 | F5 | S1 | F6 | 111.778 |