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 | -871.810644 |
Energy at 298.15K | -871.804523 |
HF Energy | -869.966992 |
Nuclear repulsion energy | 418.247819 |
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 | 1479 | 1393 | 317.96 | |||
2 | A1 | 894 | 843 | 49.62 | |||
3 | A1 | 695 | 655 | 2.50 | |||
4 | A1 | 609 | 574 | 43.03 | |||
5 | A1 | 202 | 190 | 0.05 | |||
6 | A2 | 596 | 561 | 0.00 | |||
7 | B1 | 1052 | 991 | 294.67 | |||
8 | B1 | 608 | 573 | 41.86 | |||
9 | B1 | 302 | 284 | 0.88 | |||
10 | B2 | 989 | 932 | 541.47 | |||
11 | B2 | 683 | 643 | 56.48 | |||
12 | B2 | 590 | 556 | 0.03 |
A | B | C |
---|---|---|
0.13195 | 0.10580 | 0.10261 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.143 |
O2 | 0.000 | 0.000 | 1.580 |
F3 | 0.000 | 1.605 | -0.096 |
F4 | 0.000 | -1.605 | -0.096 |
F5 | 1.322 | 0.000 | -0.734 |
F6 | -1.322 | 0.000 | -0.734 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4367 | 1.6231 | 1.6231 | 1.5864 | 1.5864 | O2 | 1.4367 | 2.3207 | 2.3207 | 2.6650 | 2.6650 | F3 | 1.6231 | 2.3207 | 3.2108 | 2.1752 | 2.1752 | F4 | 1.6231 | 2.3207 | 3.2108 | 2.1752 | 2.1752 | F5 | 1.5864 | 2.6650 | 2.1752 | 2.1752 | 2.6431 | F6 | 1.5864 | 2.6650 | 2.1752 | 2.1752 | 2.6431 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 98.930 | O2 | S1 | F4 | 98.930 | |
O2 | S1 | F5 | 123.775 | O2 | S1 | F6 | 123.775 | |
F3 | S1 | F4 | 162.140 | F3 | S1 | F5 | 85.049 | |
F3 | S1 | F6 | 85.049 | F4 | S1 | F5 | 85.049 | |
F4 | S1 | F6 | 85.049 | F5 | S1 | F6 | 112.449 |