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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -723.812963 |
Energy at 298.15K | |
HF Energy | -723.524467 |
Nuclear repulsion energy | 284.456677 |
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 | 3702 | 3514 | 132.95 | |||
2 | A | 1462 | 1388 | 249.27 | |||
3 | A | 1212 | 1150 | 154.13 | |||
4 | A | 1197 | 1137 | 110.78 | |||
5 | A | 872 | 827 | 270.60 | |||
6 | A | 803 | 762 | 117.57 | |||
7 | A | 518 | 491 | 36.58 | |||
8 | A | 502 | 476 | 23.52 | |||
9 | A | 486 | 461 | 32.80 | |||
10 | A | 394 | 374 | 37.32 | |||
11 | A | 347 | 329 | 1.07 | |||
12 | A | 262 | 249 | 82.03 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.200 | -0.874 | 0.248 |
H2 | -1.993 | -0.307 | 0.188 |
S3 | 0.087 | 0.004 | -0.148 |
F4 | 0.392 | 0.626 | 1.294 |
O5 | -0.319 | 1.108 | -0.985 |
O6 | 1.154 | -0.908 | -0.447 |
O1 | H2 | S3 | F4 | O5 | O6 | |
---|---|---|---|---|---|---|
O1 | 0.9771 | 1.6073 | 2.4247 | 2.4953 | 2.4544 | H2 | 0.9771 | 2.1296 | 2.7900 | 2.4861 | 3.2662 | S3 | 1.6073 | 2.1296 | 1.5997 | 1.4441 | 1.4357 | F4 | 2.4247 | 2.7900 | 1.5997 | 2.4360 | 2.4424 | O5 | 2.4953 | 2.4861 | 1.4441 | 2.4360 | 2.5550 | O6 | 2.4544 | 3.2662 | 1.4357 | 2.4424 | 2.5550 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | S3 | F4 | 98.236 | O1 | S3 | O5 | 109.610 | |
O1 | S3 | O6 | 107.391 | H2 | O1 | S3 | 108.509 | |
F4 | S3 | O5 | 106.208 | F4 | S3 | O6 | 107.027 | |
O5 | S3 | O6 | 125.055 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.647 | |||
2 | H | 0.482 | |||
3 | S | 1.501 | |||
4 | F | -0.325 | |||
5 | O | -0.522 | |||
6 | O | -0.489 |
x | y | z | |
---|---|---|---|
x | 4.092 | -0.335 | -0.086 |
y | -0.335 | 3.799 | -0.191 |
z | -0.086 | -0.191 | 3.370 |
<r2> | 101.240 |
---|---|
(<r2>)1/2 | 10.062 |