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 | -871.439687 |
Energy at 298.15K | -871.443701 |
HF Energy | -870.255734 |
Nuclear repulsion energy | 423.264543 |
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 | 1510 | 1510 | 300.66 | |||
2 | A1 | 908 | 908 | 54.91 | |||
3 | A1 | 663 | 663 | 4.19 | |||
4 | A1 | 623 | 623 | 38.20 | |||
5 | A1 | 206 | 206 | 0.01 | |||
6 | A2 | 612 | 612 | 0.00 | |||
7 | B1 | 1041 | 1041 | 296.38 | |||
8 | B1 | 620 | 620 | 34.53 | |||
9 | B1 | 294 | 294 | 0.41 | |||
10 | B2 | 928 | 928 | 534.77 | |||
11 | B2 | 701 | 701 | 61.34 | |||
12 | B2 | 607 | 607 | 0.00 |
A | B | C |
---|---|---|
0.14428 | 0.11334 | 0.11096 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.127 |
O2 | 0.000 | 0.000 | 1.517 |
F3 | 0.000 | 1.555 | -0.074 |
F4 | 0.000 | -1.555 | -0.074 |
F5 | 1.257 | 0.000 | -0.713 |
F6 | -1.257 | 0.000 | -0.713 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.3896 | 1.5683 | 1.5683 | 1.5117 | 1.5117 | O2 | 1.3896 | 2.2248 | 2.2248 | 2.5596 | 2.5596 | F3 | 1.5683 | 2.2248 | 3.1106 | 2.0992 | 2.0992 | F4 | 1.5683 | 2.2248 | 3.1106 | 2.0992 | 2.0992 | F5 | 1.5117 | 2.5596 | 2.0992 | 2.0992 | 2.5135 | F6 | 1.5117 | 2.5596 | 2.0992 | 2.0992 | 2.5135 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.372 | O2 | S1 | F4 | 97.372 | |
O2 | S1 | F5 | 123.766 | O2 | S1 | F6 | 123.766 | |
F3 | S1 | F4 | 165.257 | F3 | S1 | F5 | 85.911 | |
F3 | S1 | F6 | 85.911 | F4 | S1 | F5 | 85.911 | |
F4 | S1 | F6 | 85.911 | F5 | S1 | F6 | 112.468 |