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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-81.833381
Energy at 298.15K-81.837675
HF Energy-81.504313
Nuclear repulsion energy32.325034
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/6-31G(2df,p)
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 3678 3483 35.69      
2 A1 2646 2507 85.67      
3 A1 1678 1590 76.65      
4 A1 1400 1326 59.24      
5 A1 1187 1125 0.55      
6 A2 881 834 0.00      
7 B1 1045 989 34.76      
8 B1 632 598 189.79      
9 B2 3777 3578 31.49      
10 B2 2727 2583 134.35      
11 B2 1158 1097 36.34      
12 B2 751 712 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 10780.1 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 10210.9 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/6-31G(2df,p)
ABC
4.67078 0.92203 0.77002

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.777
N2 0.000 0.000 0.610
H3 0.000 1.042 -1.356
H4 0.000 -1.042 -1.356
H5 0.000 0.839 1.162
H6 0.000 -0.839 1.162

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38731.19231.19232.11282.1128
N21.38732.22532.22531.00431.0043
H31.19232.22532.08472.52603.1431
H41.19232.22532.08473.14312.5260
H52.11281.00432.52603.14311.6782
H62.11281.00433.14312.52601.6782

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.326 B1 N2 H6 123.326
N2 B1 H3 119.044 N2 B1 H4 119.044
H3 B1 H4 121.911 H5 N2 H6 113.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability