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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -527.174402 |
Energy at 298.15K | -527.175109 |
HF Energy | -526.696003 |
Nuclear repulsion energy | 93.680745 |
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' | 1195 | 1195 | 0.00 | |||
2 | A' | 898 | 898 | 0.00 | |||
3 | A' | 349 | 349 | 0.00 |
A | B | C |
---|---|---|
1.84731 | 0.31607 | 0.26989 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.372 | 0.000 |
N2 | 1.422 | -0.311 | 0.000 |
O3 | -1.245 | -0.472 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.5782 | 1.5040 | N2 | 1.5782 | 2.6717 | O3 | 1.5040 | 2.6717 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 120.161 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.845 | |||
2 | N | -0.295 | |||
3 | O | -0.550 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 46.548 |
---|---|
(<r2>)1/2 | 6.823 |