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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-81.796055
Energy at 298.15K-81.800331
HF Energy-81.503506
Nuclear repulsion energy32.209785
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 CCD/6-31+G**
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 3689 3476 28.08      
2 A1 2664 2510 111.06      
3 A1 1700 1602 91.41      
4 A1 1393 1313 81.29      
5 A1 1188 1120 2.03      
6 A2 866 816 0.00      
7 B1 1036 977 31.05      
8 B1 605 570 248.42      
9 B2 3797 3578 30.39      
10 B2 2745 2587 188.79      
11 B2 1168 1100 48.58      
12 B2 762 718 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 10806.4 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 10182.9 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 CCD/6-31+G**
ABC
4.66879 0.91227 0.76315

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.782
N2 0.000 0.000 0.615
H3 0.000 1.040 -1.360
H4 0.000 -1.040 -1.360
H5 0.000 0.842 1.165
H6 0.000 -0.842 1.165

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39671.18971.18972.12122.1212
N21.39672.23152.23151.00611.0061
H31.18972.23152.08012.53213.1490
H41.18972.23152.08013.14902.5321
H52.12121.00612.53213.14901.6848
H62.12121.00613.14902.53211.6848

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.141 B1 N2 H6 123.141
N2 B1 H3 119.048 N2 B1 H4 119.048
H3 B1 H4 121.904 H5 N2 H6 113.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability