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All results from a given calculation for B2H4 (Diborane(4) D2d)

using model chemistry: QCISD(TQ)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at QCISD(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-51.853128
Energy at 298.15K-51.855560
HF Energy-51.637881
Nuclear repulsion energy21.957044
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(TQ)/aug-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 A1 849 849        
2 B1 500 500        
3 E 2608 2608        
4 E 2607 2607        
5 E 2557 2557        
6 E 2536 2536        
7 E 1208 1208        
7 E 1144 1144        
8 E 991 991        
8 E 991 991        
9 E 416 416        
9 E 414 414        

Unscaled Zero Point Vibrational Energy (zpe) 8410.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8410.7 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 QCISD(TQ)/aug-cc-pVDZ
ABC
3.94091 0.63901 0.63901

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/aug-cc-pVDZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.837
B2 0.000 0.000 -0.837
H3 0.000 1.030 1.478
H4 0.000 -1.030 1.478
H5 1.030 0.000 -1.478
H6 -1.030 0.000 -1.478

Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B11.67471.21291.21292.53392.5339
B21.67472.53392.53391.21291.2129
H31.21292.53392.06023.29503.2950
H41.21292.53392.06023.29503.2950
H52.53391.21293.29503.29502.0602
H62.53391.21293.29503.29502.0602

picture of Diborane(4) D2d state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 B2 H5 121.868 B1 B2 H6 121.868
B2 B1 H3 121.868 B2 B1 H4 121.868
H3 B1 H4 116.264 H5 B2 H6 116.264
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability