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All results from a given calculation for BH4 (borohydride)

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 C2V 2B2
Energy calculated at QCISD(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-27.040743
Energy at 298.15K-27.043535
HF Energy-26.894408
Nuclear repulsion energy10.223704
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 2621 2621        
2 A1 2151 2151        
3 A1 1372 1372        
4 A1 990 990        
5 A2 800 800        
6 B1 2740 2740        
7 B1 1041 1041        
8 B2 2003 2003        
9 B2 722 722        

Unscaled Zero Point Vibrational Energy (zpe) 7220.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7220.0 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
5.73174 4.39876 2.98915

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.152
H2 0.000 0.530 -1.041
H3 0.000 -0.530 -1.041
H4 -1.085 0.000 0.661
H5 1.085 0.000 0.661

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.30551.30551.19891.1989
H21.30551.06072.08742.0874
H31.30551.06072.08742.0874
H41.19892.08742.08742.1706
H51.19892.08742.08742.1706

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.936 H2 B1 H4 112.845
H2 B1 H5 112.845 H3 B1 H4 112.845
H3 B1 H5 112.845 H4 B1 H5 129.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability