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All results from a given calculation for Ga2H6 (digallane)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-3846.057469
Energy at 298.15K-3846.064697
HF Energy-3845.895475
Nuclear repulsion energy294.054438
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 CCSD(T)/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 1966 1891        
2 Ag 1420 1366        
3 Ag 711 684        
4 Ag 224 215        
5 Au 456 439        
6 B1g 1970 1896        
7 B1g 478 460        
8 B1u 1202 1156        
9 B1u 642 618        
10 B2g 1235 1188        
11 B2g 398 383        
12 B2u 1976 1901        
13 B2u 752 724        
14 B2u 198 190        
15 B3g 754 726        
16 B3u 1960 1886        
17 B3u 1259 1211        
18 B3u 653 628        

Unscaled Zero Point Vibrational Energy (zpe) 9126.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 8780.7 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 CCSD(T)/6-31G*
ABC
1.49642 0.06646 0.06509

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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
Ga12.61191.78381.78381.57851.57853.57223.5722
Ga22.61191.78381.78383.57223.57221.57851.5785
H31.78381.78382.43002.71972.71972.71972.7197
H41.78381.78382.43002.71972.71972.71972.7197
H51.57853.57222.71972.71972.86803.93154.8664
H61.57853.57222.71972.71972.86804.86643.9315
H73.57221.57852.71972.71973.93154.86642.8680
H83.57221.57852.71972.71974.86643.93152.8680

picture of digallane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Ga1 Ga2 H3 42.934 Ga1 Ga2 H4 42.934
Ga1 Ga2 H7 114.708 Ga1 Ga2 H8 114.708
Ga1 H3 Ga2 94.132 Ga1 H4 Ga2 94.132
Ga2 Ga1 H3 42.934 Ga2 Ga1 H4 42.934
Ga2 Ga1 H5 114.708 Ga2 Ga1 H6 114.708
H3 Ga1 H4 85.868 H3 Ga1 H5 107.820
H3 Ga1 H6 107.820 H3 Ga2 H4 85.868
H3 Ga2 H7 107.820 H3 Ga2 H8 107.820
H4 Ga1 H5 107.820 H4 Ga1 H6 107.820
H4 Ga2 H7 107.820 H4 Ga2 H8 107.820
H5 Ga1 H6 130.585 H7 Ga2 H8 130.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability