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 | -552.674893 |
Energy at 298.15K | -552.675692 |
HF Energy | -552.674893 |
Nuclear repulsion energy | 92.454789 |
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' | 1076 | 1038 | 50.49 | |||
2 | A' | 779 | 752 | 235.58 | |||
3 | A' | 470 | 453 | 4.72 |
A | B | C |
---|---|---|
2.29699 | 0.22613 | 0.20586 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.730 | 0.000 |
S2 | -0.788 | -0.615 | 0.000 |
F3 | 1.401 | 0.526 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5586 | 1.4154 | S2 | 1.5586 | 2.4680 | F3 | 1.4154 | 2.4680 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 112.079 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.105 | |||
2 | S | 0.047 | |||
3 | F | -0.152 |
x | y | z | Total | |
---|---|---|---|---|
-0.732 | -0.952 | 0.000 | 1.201 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.664 | 1.330 | 0.000 |
y | 1.330 | 4.024 | 0.000 |
z | 0.000 | 0.000 | 2.457 |
<r2> | 53.890 |
---|---|
(<r2>)1/2 | 7.341 |