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All results from a given calculation for B2H4 (Diborane(4) D2d)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-7.727137
Energy at 298.15K-7.729653
HF Energy-7.630804
Nuclear repulsion energy11.725738
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/CEP-121G
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 2533 2472 0.00      
2 A1 1212 1183 0.00      
3 A1 850 830 0.00      
4 B1 525 512 0.00      
5 B2 2505 2445 113.95      
6 B2 1154 1126 12.04      
7 E 2601 2538 144.14      
7 E 2601 2538 144.14      
8 E 1011 987 23.14      
8 E 1011 987 23.14      
9 E 444 433 5.23      
9 E 444 433 5.23      

Unscaled Zero Point Vibrational Energy (zpe) 8444.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8242.1 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/CEP-121G
ABC
3.93964 0.63630 0.63630

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.839
B2 0.000 0.000 -0.839
H3 0.000 1.030 1.481
H4 0.000 -1.030 1.481
H5 1.030 0.000 -1.481
H6 -1.030 0.000 -1.481

Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B11.67881.21361.21362.53862.5386
B21.67882.53862.53861.21361.2136
H31.21362.53862.06053.30063.3006
H41.21362.53862.06053.30063.3006
H52.53861.21363.30063.30062.0605
H62.53861.21363.30063.30062.0605

picture of Diborane(4) D2d state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 B2 H5 121.904 B1 B2 H6 121.904
B2 B1 H3 121.904 B2 B1 H4 121.904
H3 B1 H4 116.191 H5 B2 H6 116.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability