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All results from a given calculation for BH4 (borohydride)

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-26.718833
Energy at 298.15K-26.721342
HF Energy-26.704867
Nuclear repulsion energy10.413272
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/STO-3G
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 3074 3074 6.74      
2 A1 2475 2475 20.85      
3 A1 1508 1508 22.20      
4 A1 1271 1271 0.62      
5 A2 365 365 0.00      
6 B1 3208 3208 9.28      
7 B1 1249 1249 0.41      
8 B2 2082 2082 215.80      
9 B2 825 825 5.57      

Unscaled Zero Point Vibrational Energy (zpe) 8027.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8027.9 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 B2PLYP=FULL/STO-3G
ABC
5.44508 4.42669 3.47026

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.105
H2 0.000 0.712 -0.938
H3 0.000 -0.712 -0.938
H4 -1.014 0.000 0.675
H5 1.014 0.000 0.675

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.26311.26311.16291.1629
H21.26311.42502.03352.0335
H31.26311.42502.03352.0335
H41.16292.03352.03352.0281
H51.16292.03352.03352.0281

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 68.678 H2 B1 H4 113.841
H2 B1 H5 113.841 H3 B1 H4 113.841
H3 B1 H5 113.841 H4 B1 H5 121.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability