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All results from a given calculation for NNS (Nitrogen sulfide)

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-506.927712
Energy at 298.15K-506.928639
HF Energy-506.393384
Nuclear repulsion energy80.349175
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1839 1796        
2 Σ 816 797        
3 Π 441 431        
3 Π 441 431        

Unscaled Zero Point Vibrational Energy (zpe) 1768.4 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 1727.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4/aug-cc-pVDZ
B
0.20712

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.754
N2 0.000 0.000 -0.585
S3 0.000 0.000 1.024

Atom - Atom Distances (Å)
  N1 N2 S3
N11.16912.7779
N21.16911.6088
S32.77791.6088

picture of Nitrogen sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability