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All results from a given calculation for Al2H6 (dialane)

using model chemistry: MP4/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 MP4/TZVP
 hartrees
Energy at 0K-487.531252
Energy at 298.15K-487.538162
HF Energy-487.318557
Nuclear repulsion energy77.803824
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/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 1994 1920        
2 Ag 1578 1519        
3 Ag 767 738        
4 Ag 384 370        
5 Au 425 410        
6 B1g 2006 1932        
7 B1g 475 457        
8 B1u 1324 1275        
9 B1u 643 619        
10 B2g 1444 1391        
11 B2g 487 468        
12 B2u 2013 1938        
13 B2u 885 852        
14 B2u 219 211        
15 B3g 770 742        
16 B3u 1988 1914        
17 B3u 1530 1473        
18 B3u 724 697        

Unscaled Zero Point Vibrational Energy (zpe) 9827.8 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9463.2 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 MP4/TZVP
ABC
1.57476 0.15166 0.14459

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 1.309 0.000 0.000
Al2 -1.309 0.000 0.000
H3 0.000 0.000 1.143
H4 0.000 0.000 -1.143
H5 1.994 1.415 0.000
H6 1.994 -1.415 0.000
H7 -1.994 1.415 0.000
H8 -1.994 -1.415 0.000

Atom - Atom Distances (Å)
  Al1 Al2 H3 H4 H5 H6 H7 H8
Al12.61831.73791.73791.57221.57223.59383.5938
Al22.61831.73791.73793.59383.59381.57221.5722
H31.73791.73792.28612.69932.69932.69932.6993
H41.73791.73792.28612.69932.69932.69932.6993
H51.57223.59382.69932.69932.83003.98884.8907
H61.57223.59382.69932.69932.83004.89073.9888
H73.59381.57222.69932.69933.98884.89072.8300
H83.59381.57222.69932.69934.89073.98882.8300

picture of dialane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Al1 Al2 H3 41.125 Al1 Al2 H4 41.125
Al1 Al2 H7 115.841 Al1 Al2 H8 115.841
Al1 H3 Al2 97.750 Al1 H4 Al2 97.750
Al2 Al1 H3 41.125 Al2 Al1 H4 41.125
Al2 Al1 H5 115.841 Al2 Al1 H6 115.841
H3 Al1 H4 82.250 H3 Al1 H5 109.167
H3 Al1 H6 109.167 H3 Al2 H4 82.250
H3 Al2 H7 109.167 H3 Al2 H8 109.167
H4 Al1 H5 109.167 H4 Al1 H6 109.167
H4 Al2 H7 109.167 H4 Al2 H8 109.167
H5 Al1 H6 128.319 H7 Al2 H8 128.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability