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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -867.690557 |
Energy at 298.15K | |
HF Energy | -867.432534 |
Nuclear repulsion energy | 408.177943 |
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 | 1386 | 1386 | 206.40 | |||
2 | A1 | 799 | 799 | 38.10 | |||
3 | A1 | 666 | 666 | 1.95 | |||
4 | A1 | 545 | 545 | 41.52 | |||
5 | A1 | 150 | 150 | 0.05 | |||
6 | A2 | 539 | 539 | 0.00 | |||
7 | B1 | 979 | 979 | 223.91 | |||
8 | B1 | 537 | 537 | 33.77 | |||
9 | B1 | 272 | 272 | 0.41 | |||
10 | B2 | 966 | 966 | 387.20 | |||
11 | B2 | 609 | 609 | 46.79 | |||
12 | B2 | 523 | 523 | 0.11 |
A | B | C |
---|---|---|
0.13162 | 0.10771 | 0.10284 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.141 |
O2 | 0.000 | 0.000 | 1.579 |
F3 | 0.000 | 1.591 | -0.114 |
F4 | 0.000 | -1.591 | -0.114 |
F5 | 1.335 | 0.000 | -0.713 |
F6 | -1.335 | 0.000 | -0.713 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4375 | 1.6113 | 1.6113 | 1.5855 | 1.5855 | O2 | 1.4375 | 2.3232 | 2.3232 | 2.6529 | 2.6529 | F3 | 1.6113 | 2.3232 | 3.1820 | 2.1618 | 2.1618 | F4 | 1.6113 | 2.3232 | 3.1820 | 2.1618 | 2.1618 | F5 | 1.5855 | 2.6529 | 2.1618 | 2.1618 | 2.6705 | F6 | 1.5855 | 2.6529 | 2.1618 | 2.1618 | 2.6705 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 99.120 | O2 | S1 | F4 | 99.120 | |
O2 | S1 | F5 | 122.629 | O2 | S1 | F6 | 122.629 | |
F3 | S1 | F4 | 161.760 | F3 | S1 | F5 | 85.097 | |
F3 | S1 | F6 | 85.097 | F4 | S1 | F5 | 85.097 | |
F4 | S1 | F6 | 85.097 | F5 | S1 | F6 | 114.743 |