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All results from a given calculation for BH4 (borohydride)

using model chemistry: B2PLYP=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-27.058046
Energy at 298.15K-27.060779
HF Energy-27.035027
Nuclear repulsion energy10.304884
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 B2PLYP=FULL/6-31G
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 2686 2686 43.46      
2 A1 2096 2096 99.67      
3 A1 1279 1279 33.67      
4 A1 817 817 9.72      
5 A2 703 703 0.00      
6 B1 2802 2802 102.72      
7 B1 1097 1097 0.86      
8 B2 1917 1917 2.96      
9 B2 796 796 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7096.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7096.2 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 B2PLYP=FULL/6-31G
ABC
5.74543 4.41955 3.12929

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.137
H2 0.000 0.581 -1.012
H3 0.000 -0.581 -1.012
H4 -1.057 0.000 0.671
H5 1.057 0.000 0.671

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28741.28741.18471.1847
H21.28741.16222.07092.0709
H31.28741.16222.07092.0709
H41.18472.07092.07092.1147
H51.18472.07092.07092.1147

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 53.665 H2 B1 H4 113.732
H2 B1 H5 113.732 H3 B1 H4 113.732
H3 B1 H5 113.732 H4 B1 H5 126.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability