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 | -722.352724 |
Energy at 298.15K | -722.355276 |
HF Energy | -721.721487 |
Nuclear repulsion energy | 258.001695 |
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 | 3538 | 3415 | 143.26 | |||
2 | A | 1219 | 1177 | 300.45 | |||
3 | A | 1148 | 1108 | 39.82 | |||
4 | A | 1032 | 996 | 159.69 | |||
5 | A | 612 | 591 | 180.42 | |||
6 | A | 517 | 499 | 152.19 | |||
7 | A | 395 | 381 | 20.47 | |||
8 | A | 365 | 352 | 15.47 | |||
9 | A | 332 | 320 | 3.32 | |||
10 | A | 261 | 252 | 70.28 | |||
11 | A | 240 | 231 | 12.98 | |||
12 | A | 48 | 46 | 134.21 |
A | B | C |
---|---|---|
0.14175 | 0.12663 | 0.12559 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.970 | -0.046 | 1.322 |
H2 | 1.887 | -0.029 | 0.931 |
S3 | -0.241 | -0.001 | 0.033 |
F4 | 1.091 | 0.044 | -1.270 |
O5 | -0.976 | 1.370 | 0.009 |
O6 | -0.976 | -1.368 | -0.084 |
O1 | H2 | S3 | F4 | O5 | O6 | |
---|---|---|---|---|---|---|
O1 | 0.9979 | 1.7685 | 2.5967 | 2.7414 | 2.7400 | H2 | 0.9979 | 2.3098 | 2.3419 | 3.3174 | 3.3196 | S3 | 1.7685 | 2.3098 | 1.8641 | 1.5561 | 1.5560 | F4 | 2.5967 | 2.3419 | 1.8641 | 2.7689 | 2.7694 | O5 | 2.7414 | 3.3174 | 1.5561 | 2.7689 | 2.7393 | O6 | 2.7400 | 3.3196 | 1.5560 | 2.7694 | 2.7393 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | S3 | F4 | 91.224 | O1 | S3 | O5 | 110.931 | |
O1 | S3 | O6 | 110.850 | H2 | O1 | S3 | 110.075 | |
F4 | S3 | O5 | 107.768 | F4 | S3 | O6 | 107.807 | |
O5 | S3 | O6 | 123.335 |