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 HSe (Selenium monohydride)

using model chemistry: SVWN/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at SVWN/6-31+G**
 hartrees
Energy at 0K-2397.248482
Energy at 298.15K 
HF Energy-2397.248482
Nuclear repulsion energy12.232859
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 SVWN/6-31+G**
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 2410 2374 9.96 140.23 0.34 0.51

Unscaled Zero Point Vibrational Energy (zpe) 1205.0 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 1187.1 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 SVWN/6-31+G**
B
7.82978

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.042
H2 0.000 0.000 -1.429

Atom - Atom Distances (Å)
  Se1 H2
Se11.4708
H21.4708

picture of Selenium monohydride state 1 conformation 1
More geometry information 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.