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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-81.930863
Energy at 298.15K-81.935138
HF Energy-81.526026
Nuclear repulsion energy32.279287
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/6-311+G(3df,2p)
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 3622 3622        
2 A1 2590 2590        
3 A1 1658 1658        
4 A1 1364 1364        
5 A1 1162 1162        
6 A2 863 863        
7 B1 1018 1018        
8 B1 624 624        
9 B2 3723 3723        
10 B2 2669 2669        
11 B2 1141 1141        
12 B2 741 741        

Unscaled Zero Point Vibrational Energy (zpe) 10587.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10587.3 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/6-311+G(3df,2p)
ABC
4.64898 0.91981 0.76788

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

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 0.611
H3 0.000 1.044 -1.355
H4 0.000 -1.044 -1.355
H5 0.000 0.842 1.162
H6 0.000 -0.842 1.162

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39031.19261.19262.11532.1153
N21.39032.22622.22621.00561.0056
H31.19262.22622.08892.52463.1447
H41.19262.22622.08893.14472.5246
H52.11531.00562.52463.14471.6830
H62.11531.00563.14472.52461.6830

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.190 B1 N2 H6 123.190
N2 B1 H3 118.865 N2 B1 H4 118.865
H3 B1 H4 122.269 H5 N2 H6 113.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability