return to home page 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

All results from a given calculation for S2 (Sulfur diatomic)

using model chemistry: MP4/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at MP4/cc-pV(D+d)Z
 hartrees
Energy at 0K-795.343627
Energy at 298.15K 
HF Energy-795.066310
Nuclear repulsion energy70.426366
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/cc-pV(D+d)Z
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pV(D+d)Z
B
0.28504

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(D+d)Z

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.962
S2 0.000 0.000 -0.962

Atom - Atom Distances (Å)
  S1 S2
S11.9234
S21.9234

An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.