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 | -552.790145 |
Energy at 298.15K | -552.790793 |
HF Energy | -552.790145 |
Nuclear repulsion energy | 97.218715 |
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' | 1371 | 1321 | 23.07 | |||
2 | A' | 617 | 594 | 197.80 | |||
3 | A' | 357 | 344 | 15.06 |
A | B | C |
---|---|---|
1.54301 | 0.27519 | 0.23354 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.448 | 0.000 |
N2 | 1.419 | 0.093 | 0.000 |
F3 | -1.103 | -0.870 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4623 | 1.7187 | N2 | 1.4623 | 2.6994 | F3 | 1.7187 | 2.6994 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 115.885 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.537 | |||
2 | N | -0.221 | |||
3 | F | -0.316 |
x | y | z | Total | |
---|---|---|---|---|
-0.620 | 1.984 | 0.000 | 2.079 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 5.224 | 0.373 | 0.000 |
y | 0.373 | 2.916 | 0.000 |
z | 0.000 | 0.000 | 1.941 |
<r2> | 50.036 |
---|---|
(<r2>)1/2 | 7.074 |