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 SiH2 (silicon dihydride)

using model chemistry: QCISD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
2 1 yes C2V 3B1

State 1 (1A1)

Jump to S2C1
Energy calculated at QCISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-290.169625
Energy at 298.15K-290.170251
HF Energy-290.032074
Nuclear repulsion energy10.007756
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 QCISD/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2072 1979 211.10      
2 A1 1034 987 84.60      
3 B2 2069 1975 268.19      

Unscaled Zero Point Vibrational Energy (zpe) 2587.4 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 2470.2 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 QCISD/cc-pV(T+d)Z
ABC
8.15623 6.95556 3.75410

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.131
H2 0.000 1.097 -0.917
H3 0.000 -1.097 -0.917

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.51711.5171
H21.51712.1931
H31.51712.1931

picture of silicon dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 92.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at QCISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-290.137157
Energy at 298.15K-290.137756
HF Energy-290.025170
Nuclear repulsion energy10.218244
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 QCISD/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2202 2102 13.08      
2 A1 897 856 64.80      
3 B2 2260 2157 66.04      

Unscaled Zero Point Vibrational Energy (zpe) 2679.2 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 2557.9 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 QCISD/cc-pV(T+d)Z
ABC
15.55092 5.18022 3.88580

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.095
H2 0.000 1.271 -0.664
H3 0.000 -1.271 -0.664

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.48021.4802
H21.48022.5412
H31.48022.5412

picture of silicon dihydride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability