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All results from a given calculation for Al2H6 (dialane)

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-487.518926
Energy at 298.15K-487.525816
HF Energy-487.305321
Nuclear repulsion energy77.434422
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 MP4/cc-pVDZ
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 1961 1896        
2 Ag 1550 1499        
3 Ag 759 734        
4 Ag 383 370        
5 Au 427 413        
6 B1g 1974 1908        
7 B1g 475 460        
8 B1u 1283 1241        
9 B1u 646 625        
10 B2g 1408 1362        
11 B2g 488 472        
12 B2u 1979 1914        
13 B2u 865 836        
14 B2u 218 211        
15 B3g 770 745        
16 B3u 1955 1891        
17 B3u 1492 1442        
18 B3u 715 692        

Unscaled Zero Point Vibrational Energy (zpe) 9674.1 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 9353.9 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 MP4/cc-pVDZ
ABC
1.56083 0.15017 0.14319

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 1.316 0.000 0.000
Al2 -1.316 0.000 0.000
H3 0.000 0.000 1.150
H4 0.000 0.000 -1.150
H5 2.003 1.421 0.000
H6 2.003 -1.421 0.000
H7 -2.003 1.421 0.000
H8 -2.003 -1.421 0.000

Atom - Atom Distances (Å)
  Al1 Al2 H3 H4 H5 H6 H7 H8
Al12.63141.74741.74741.57821.57823.61023.6102
Al22.63141.74741.74743.61023.61021.57821.5782
H31.74741.74742.29992.71172.71172.71172.7117
H41.74741.74742.29992.71172.71172.71172.7117
H51.57823.61022.71172.71172.84114.00654.9116
H61.57823.61022.71172.71172.84114.91164.0065
H73.61021.57822.71172.71174.00654.91162.8411
H83.61021.57822.71172.71174.91164.00652.8411

picture of dialane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Al1 Al2 H3 41.154 Al1 Al2 H4 41.154
Al1 Al2 H7 115.826 Al1 Al2 H8 115.826
Al1 H3 Al2 97.692 Al1 H4 Al2 97.692
Al2 Al1 H3 41.154 Al2 Al1 H4 41.154
Al2 Al1 H5 115.826 Al2 Al1 H6 115.826
H3 Al1 H4 82.308 H3 Al1 H5 109.148
H3 Al1 H6 109.148 H3 Al2 H4 82.308
H3 Al2 H7 109.148 H3 Al2 H8 109.148
H4 Al1 H5 109.148 H4 Al1 H6 109.148
H4 Al2 H7 109.148 H4 Al2 H8 109.148
H5 Al1 H6 128.347 H7 Al2 H8 128.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability