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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -552.811145 |
Energy at 298.15K | -552.811829 |
HF Energy | -552.811145 |
Nuclear repulsion energy | 98.685540 |
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' | 1390 | 1346 | 18.31 | |||
2 | A' | 651 | 631 | 189.02 | |||
3 | A' | 371 | 360 | 12.38 |
A | B | C |
---|---|---|
1.59322 | 0.28407 | 0.24108 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.438 | 0.000 |
N2 | 1.407 | 0.074 | 0.000 |
F3 | -1.094 | -0.836 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4534 | 1.6792 | N2 | 1.4534 | 2.6618 | F3 | 1.6792 | 2.6618 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.179 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.555 | |||
2 | N | -0.272 | |||
3 | F | -0.283 |
x | y | z | Total | |
---|---|---|---|---|
-0.982 | 1.603 | 0.000 | 1.880 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.907 | 0.301 | 0.000 |
y | 0.301 | 3.050 | 0.000 |
z | 0.000 | 0.000 | 2.312 |
<r2> | 48.659 |
---|---|
(<r2>)1/2 | 6.976 |