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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-81.933061
Energy at 298.15K-81.937332
HF Energy-81.528068
Nuclear repulsion energy32.297002
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 QCISD(T)=FULL/daug-cc-pVTZ
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 3632 3632        
2 A1 2584 2584        
3 A1 1663 1663        
4 A1 1368 1368        
5 A1 1161 1161        
6 A2 859 859        
7 B1 1021 1021        
8 B1 642 642        
9 B2 3707 3707        
10 B2 2663 2663        
11 B2 1134 1134        
12 B2 728 728        

Unscaled Zero Point Vibrational Energy (zpe) 10580.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10580.1 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 QCISD(T)=FULL/daug-cc-pVTZ
ABC
4.66071 0.91956 0.76802

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.779
N2 0.000 0.000 0.612
H3 0.000 1.043 -1.353
H4 0.000 -1.043 -1.353
H5 0.000 0.840 1.160
H6 0.000 -0.840 1.160

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39141.19061.19062.11372.1137
N21.39142.22512.22511.00331.0033
H31.19062.22512.08622.52163.1409
H41.19062.22512.08623.14092.5216
H52.11371.00332.52163.14091.6809
H62.11371.00333.14092.52161.6809

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.104 B1 N2 H6 123.104
N2 B1 H3 118.826 N2 B1 H4 118.826
H3 B1 H4 122.348 H5 N2 H6 113.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability