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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-81.818508
Energy at 298.15K-81.822741
HF Energy-81.504525
Nuclear repulsion energy31.919140
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)/aug-cc-pVDZ
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 3578 3499        
2 A1 2565 2508        
3 A1 1641 1605        
4 A1 1331 1302        
5 A1 1137 1111        
6 A2 844 825        
7 B1 997 975        
8 B1 589 576        
9 B2 3686 3605        
10 B2 2644 2586        
11 B2 1126 1101        
12 B2 722 706        

Unscaled Zero Point Vibrational Energy (zpe) 10430.0 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 10198.4 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)/aug-cc-pVDZ
ABC
4.52736 0.89963 0.75050

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.788
N2 0.000 0.000 0.619
H3 0.000 1.061 -1.368
H4 0.000 -1.061 -1.368
H5 0.000 0.850 1.173
H6 0.000 -0.850 1.173

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40711.20841.20842.13722.1372
N21.40712.25172.25171.01451.0145
H31.20842.25172.12112.54883.1784
H41.20842.25172.12113.17842.5488
H52.13721.01452.54883.17841.7000
H62.13721.01453.17842.54881.7000

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.084 B1 N2 H6 123.084
N2 B1 H3 118.640 N2 B1 H4 118.640
H3 B1 H4 122.719 H5 N2 H6 113.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability