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All results from a given calculation for Ga2H6 (digallane)

using model chemistry: QCISD(TQ)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at QCISD(TQ)/6-31G*
 hartrees
Energy at 0K-3846.058220
Energy at 298.15K-3846.065442
HF Energy-3845.895450
Nuclear repulsion energy293.983614
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(TQ)/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 Ag 1967 1967        
2 Ag 1418 1418        
3 Ag 712 712        
4 Ag 223 223        
5 Au 456 456        
6 B1g 1970 1970        
7 B1g 479 479        
8 B1u 1200 1200        
9 B1u 642 642        
10 B2g 1234 1234        
11 B2g 398 398        
12 B2u 1972 1972        
13 B2u 751 751        
14 B2u 194 194        
15 B3g 753 753        
16 B3u 1960 1960        
17 B3u 1257 1257        
18 B3u 653 653        

Unscaled Zero Point Vibrational Energy (zpe) 9119.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9119.2 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(TQ)/6-31G*
ABC
1.49556 0.06643 0.06506

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 1.306 0.000 0.000
Ga2 -1.306 0.000 0.000
H3 0.000 0.000 1.215
H4 0.000 0.000 -1.215
H5 1.966 1.434 0.000
H6 1.966 -1.434 0.000
H7 -1.966 1.434 0.000
H8 -1.966 -1.434 0.000

Atom - Atom Distances (Å)
  Ga1 Ga2 H3 H4 H5 H6 H7 H8
Ga12.61261.78431.78431.57881.57883.57293.5729
Ga22.61261.78431.78433.57293.57291.57881.5788
H31.78431.78432.43092.72032.72032.72032.7203
H41.78431.78432.43092.72032.72032.72032.7203
H51.57883.57292.72032.72032.86873.93204.8673
H61.57883.57292.72032.72032.86874.86733.9320
H73.57291.57882.72032.72033.93204.86732.8687
H83.57291.57882.72032.72034.86733.93202.8687

picture of digallane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Ga1 Ga2 H3 42.937 Ga1 Ga2 H4 42.937
Ga1 Ga2 H7 114.700 Ga1 Ga2 H8 114.700
Ga1 H3 Ga2 94.125 Ga1 H4 Ga2 94.125
Ga2 Ga1 H3 42.937 Ga2 Ga1 H4 42.937
Ga2 Ga1 H5 114.700 Ga2 Ga1 H6 114.700
H3 Ga1 H4 85.875 H3 Ga1 H5 107.814
H3 Ga1 H6 107.814 H3 Ga2 H4 85.875
H3 Ga2 H7 107.814 H3 Ga2 H8 107.814
H4 Ga1 H5 107.814 H4 Ga1 H6 107.814
H4 Ga2 H7 107.814 H4 Ga2 H8 107.814
H5 Ga1 H6 130.600 H7 Ga2 H8 130.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability