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All results from a given calculation for Ga2H6 (digallane)

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-3850.427354
Energy at 298.15K-3850.434780
HF Energy-3849.948898
Nuclear repulsion energy297.095391
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)/TZVP
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 2044 1967        
2 Ag 1556 1498        
3 Ag 752 724        
4 Ag 241 232        
5 Au 458 440        
6 B1g 2051 1974        
7 B1g 474 456        
8 B1u 1281 1233        
9 B1u 653 629        
10 B2g 1342 1292        
11 B2g 410 395        
12 B2u 2056 1979        
13 B2u 788 759        
14 B2u 220 212        
15 B3g 768 739        
16 B3u 2037 1961        
17 B3u 1382 1330        
18 B3u 698 672        

Unscaled Zero Point Vibrational Energy (zpe) 9605.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 9245.1 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 CCSD(T)/TZVP
ABC
1.57641 0.06734 0.06596

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 1.298 0.000 0.000
Ga2 -1.298 0.000 0.000
H3 0.000 0.000 1.167
H4 0.000 0.000 -1.167
H5 1.949 1.404 0.000
H6 1.949 -1.404 0.000
H7 -1.949 1.404 0.000
H8 -1.949 -1.404 0.000

Atom - Atom Distances (Å)
  Ga1 Ga2 H3 H4 H5 H6 H7 H8
Ga12.59631.74571.74571.54751.54753.53743.5374
Ga22.59631.74571.74573.53743.53741.54751.5475
H31.74571.74572.33442.67042.67042.67042.6704
H41.74571.74572.33442.67042.67042.67042.6704
H51.54753.53742.67042.67042.80823.89734.8036
H61.54753.53742.67042.67042.80824.80363.8973
H73.53741.54752.67042.67043.89734.80362.8082
H83.53741.54752.67042.67044.80363.89732.8082

picture of digallane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Ga1 Ga2 H3 41.960 Ga1 Ga2 H4 41.960
Ga1 Ga2 H7 114.858 Ga1 Ga2 H8 114.858
Ga1 H3 Ga2 96.080 Ga1 H4 Ga2 96.080
Ga2 Ga1 H3 41.960 Ga2 Ga1 H4 41.960
Ga2 Ga1 H5 114.858 Ga2 Ga1 H6 114.858
H3 Ga1 H4 83.920 H3 Ga1 H5 108.216
H3 Ga1 H6 108.216 H3 Ga2 H4 83.920
H3 Ga2 H7 108.216 H3 Ga2 H8 108.216
H4 Ga1 H5 108.216 H4 Ga1 H6 108.216
H4 Ga2 H7 108.216 H4 Ga2 H8 108.216
H5 Ga1 H6 130.284 H7 Ga2 H8 130.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability