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All results from a given calculation for Ga2H6 (digallane)

using model chemistry: QCISD(T)=FULL/6-31+G**

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(T)=FULL/6-31+G**
 hartrees
Energy at 0K-3846.189991
Energy at 298.15K-3846.197546
HF Energy-3845.927168
Nuclear repulsion energy299.756534
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(T)=FULL/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 Ag 2035 2035        
2 Ag 1597 1597        
3 Ag 741 741        
4 Ag 243 243        
5 Au 477 477        
6 B1g 2038 2038        
7 B1g 501 501        
8 B1u 1382 1382        
9 B1u 670 670        
10 B2g 1446 1446        
11 B2g 464 464        
12 B2u 2044 2044        
13 B2u 811 811        
14 B2u 238 238        
15 B3g 809 809        
16 B3u 2030 2030        
17 B3u 1475 1475        
18 B3u 683 683        

Unscaled Zero Point Vibrational Energy (zpe) 9840.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9840.6 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(T)=FULL/6-31+G**
ABC
1.55921 0.06906 0.06760

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 1.281 0.000 0.000
Ga2 -1.281 0.000 0.000
H3 0.000 0.000 1.172
H4 0.000 0.000 -1.172
H5 1.938 1.413 0.000
H6 1.938 -1.413 0.000
H7 -1.938 1.413 0.000
H8 -1.938 -1.413 0.000

Atom - Atom Distances (Å)
  Ga1 Ga2 H3 H4 H5 H6 H7 H8
Ga12.56201.73601.73601.55801.55803.51543.5154
Ga22.56201.73601.73603.51543.51541.55801.5580
H31.73601.73602.34332.66922.66922.66922.6692
H41.73601.73602.34332.66922.66922.66922.6692
H51.55803.51542.66922.66922.82533.87634.7966
H61.55803.51542.66922.66922.82534.79663.8763
H73.51541.55802.66922.66923.87634.79662.8253
H83.51541.55802.66922.66924.79663.87632.8253

picture of digallane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Ga1 Ga2 H3 42.448 Ga1 Ga2 H4 42.448
Ga1 Ga2 H7 114.948 Ga1 Ga2 H8 114.948
Ga1 H3 Ga2 95.104 Ga1 H4 Ga2 95.104
Ga2 Ga1 H3 42.448 Ga2 Ga1 H4 42.448
Ga2 Ga1 H5 114.948 Ga2 Ga1 H6 114.948
H3 Ga1 H4 84.896 H3 Ga1 H5 108.134
H3 Ga1 H6 108.134 H3 Ga2 H4 84.896
H3 Ga2 H7 108.134 H3 Ga2 H8 108.134
H4 Ga1 H5 108.134 H4 Ga1 H6 108.134
H4 Ga2 H7 108.134 H4 Ga2 H8 108.134
H5 Ga1 H6 130.104 H7 Ga2 H8 130.104
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability