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 SSO (Disulfur monoxide)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYPultrafine/daug-cc-pVTZ
 hartrees
Energy at 0K-871.679660
Energy at 298.15K 
HF Energy-871.679660
Nuclear repulsion energy140.272862
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 B3LYPultrafine/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1170 1170 165.72 23.74 0.43 0.60
2 A' 676 676 48.75 36.54 0.11 0.20
3 A' 377 377 7.36 5.34 0.45 0.62

Unscaled Zero Point Vibrational Energy (zpe) 1111.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1111.5 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 B3LYPultrafine/daug-cc-pVTZ
ABC
1.34292 0.16571 0.14751

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ 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.