Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -723.424641 |
Energy at 298.15K | -723.428731 |
HF Energy | -722.278810 |
Nuclear repulsion energy | 290.381685 |
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 | 3791 | 3607 | 159.94 | |||
2 | A | 1525 | 1451 | 272.46 | |||
3 | A | 1274 | 1212 | 178.90 | |||
4 | A | 1172 | 1116 | 79.72 | |||
5 | A | 912 | 868 | 252.09 | |||
6 | A | 834 | 793 | 170.88 | |||
7 | A | 556 | 529 | 39.10 | |||
8 | A | 544 | 517 | 21.86 | |||
9 | A | 521 | 496 | 31.70 | |||
10 | A | 426 | 405 | 28.88 | |||
11 | A | 382 | 364 | 0.55 | |||
12 | A | 295 | 281 | 73.92 |
A | B | C |
---|---|---|
0.16857 | 0.16776 | 0.16464 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.175 | -0.897 | 0.133 |
H2 | -1.951 | -0.317 | 0.146 |
S3 | 0.081 | 0.022 | -0.146 |
F4 | 0.382 | 0.452 | 1.340 |
O5 | -0.317 | 1.211 | -0.824 |
O6 | 1.144 | -0.826 | -0.543 |
O1 | H2 | S3 | F4 | O5 | O6 | |
---|---|---|---|---|---|---|
O1 | 0.9690 | 1.5809 | 2.3878 | 2.4695 | 2.4176 | H2 | 0.9690 | 2.0802 | 2.7319 | 2.4385 | 3.2121 | S3 | 1.5809 | 2.0802 | 1.5759 | 1.4256 | 1.4176 | F4 | 2.3878 | 2.7319 | 1.5759 | 2.3977 | 2.4002 | O5 | 2.4695 | 2.4385 | 1.4256 | 2.3977 | 2.5230 | O6 | 2.4176 | 3.2121 | 1.4176 | 2.4002 | 2.5230 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | S3 | F4 | 98.296 | O1 | S3 | O5 | 110.337 | |
O1 | S3 | O6 | 107.335 | H2 | O1 | S3 | 106.871 | |
F4 | S3 | O5 | 105.931 | F4 | S3 | O6 | 106.488 | |
O5 | S3 | O6 | 125.088 |