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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-27.062353
Energy at 298.15K-27.065192
HF Energy-26.902371
Nuclear repulsion energy10.389043
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 CCSD=FULL/TZVP
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 2685 2544 35.40      
2 A1 2196 2081 103.81      
3 A1 1410 1336 61.30      
4 A1 1024 970 1.76      
5 A2 869 823 0.00      
6 B1 2807 2660 83.23      
7 B1 1089 1032 1.84      
8 B2 2064 1955 0.11      
9 B2 756 716 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 7449.6 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 7058.5 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 CCSD=FULL/TZVP
ABC
5.93629 4.53815 3.07897

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 0.517 -1.026
H3 0.000 -0.517 -1.026
H4 -1.068 0.000 0.653
H5 1.068 0.000 0.653

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28441.28441.18101.1810
H21.28441.03492.05642.0564
H31.28441.03492.05642.0564
H41.18102.05642.05642.1365
H51.18102.05642.05642.1365

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.514 H2 B1 H4 112.976
H2 B1 H5 112.976 H3 B1 H4 112.976
H3 B1 H5 112.976 H4 B1 H5 129.511
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability