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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-26.933501
Energy at 298.15K-26.936275
HF Energy-26.865351
Nuclear repulsion energy10.310820
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 MP2/6-31G
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 2694 2578 41.03      
2 A1 2123 2032 116.54      
3 A1 1302 1246 57.77      
4 A1 751 718 33.80      
5 A2 891 852 0.00      
6 B1 2819 2697 99.00      
7 B1 1115 1067 1.49      
8 B2 2008 1921 1.41      
9 B2 785 751 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 7243.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 6930.9 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 MP2/6-31G
ABC
5.84575 4.44599 3.05887

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.146
H2 0.000 0.537 -1.029
H3 0.000 -0.537 -1.029
H4 -1.069 0.000 0.665
H5 1.069 0.000 0.665

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.29201.29201.18801.1880
H21.29201.07482.07382.0738
H31.29201.07482.07382.0738
H41.18802.07382.07382.1372
H51.18802.07382.07382.1372

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 49.160 H2 B1 H4 113.415
H2 B1 H5 113.415 H3 B1 H4 113.415
H3 B1 H5 113.415 H4 B1 H5 128.176
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability