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 | -552.819978 |
Energy at 298.15K | -552.820672 |
HF Energy | -552.819978 |
Nuclear repulsion energy | 99.465659 |
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' | 1406 | 1406 | 17.38 | |||
2 | A' | 659 | 659 | 192.85 | |||
3 | A' | 377 | 377 | 12.50 |
A | B | C |
---|---|---|
1.64852 | 0.28717 | 0.24457 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.430 | 0.000 |
N2 | 1.402 | 0.077 | 0.000 |
F3 | -1.090 | -0.824 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4453 | 1.6611 | N2 | 1.4453 | 2.6493 | F3 | 1.6611 | 2.6493 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.880 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.560 | |||
2 | N | -0.293 | |||
3 | F | -0.267 |
x | y | z | Total | |
---|---|---|---|---|
-1.110 | 1.483 | 0.000 | 1.853 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.845 | 0.281 | 0.000 |
y | 0.281 | 3.014 | 0.000 |
z | 0.000 | 0.000 | 2.317 |
<r2> | 48.149 |
---|---|
(<r2>)1/2 | 6.939 |