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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -552.593566 |
Energy at 298.15K | -552.594257 |
HF Energy | -552.593566 |
Nuclear repulsion energy | 87.475326 |
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' | 933 | 898 | 39.52 | |||
2 | A' | 715 | 688 | 187.16 | |||
3 | A' | 409 | 393 | 4.63 |
A | B | C |
---|---|---|
2.00781 | 0.20355 | 0.18481 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.776 | 0.000 |
S2 | -0.835 | -0.641 | 0.000 |
F3 | 1.485 | 0.536 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.6449 | 1.5044 | S2 | 1.6449 | 2.6022 | F3 | 1.5044 | 2.6022 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 111.357 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.133 | |||
2 | S | 0.340 | |||
3 | F | -0.207 |
x | y | z | Total | |
---|---|---|---|---|
-1.200 | -1.133 | 0.000 | 1.650 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.441 | 1.773 | 0.000 |
y | 1.773 | 3.668 | 0.000 |
z | 0.000 | 0.000 | 1.541 |
<r2> | 58.980 |
---|---|
(<r2>)1/2 | 7.680 |