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All results from a given calculation for BH4 (borohydride)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-27.096798
Energy at 298.15K 
HF Energy-27.058240
Nuclear repulsion energy10.391105
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=FULLultrafine/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2697 2697 40.84      
2 A1 2195 2195 98.95      
3 A1 1387 1387 54.28      
4 A1 1010 1010 2.93      
5 A2 803 803 0.00      
6 B1 2814 2814 99.42      
7 B1 1085 1085 0.96      
8 B2 2045 2045 0.34      
9 B2 764 764 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 7399.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7399.0 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 B2PLYP=FULLultrafine/6-31+G**
ABC
5.92004 4.53829 3.09653

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.146
H2 0.000 0.527 -1.021
H3 0.000 -0.527 -1.021
H4 -1.066 0.000 0.656
H5 1.066 0.000 0.656

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28081.28081.18141.1814
H21.28081.05332.05612.0561
H31.28081.05332.05612.0561
H41.18142.05612.05612.1311
H51.18142.05612.05612.1311

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 48.558 H2 B1 H4 113.183
H2 B1 H5 113.183 H3 B1 H4 113.183
H3 B1 H5 113.183 H4 B1 H5 128.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability