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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-81.930653
Energy at 298.15K-81.934931
HF Energy-81.527973
Nuclear repulsion energy32.310133
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 CCSD(T)=FULL/aug-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 3630 3499        
2 A1 2590 2496        
3 A1 1667 1607        
4 A1 1371 1321        
5 A1 1164 1122        
6 A2 861 830        
7 B1 1019 982        
8 B1 634 611        
9 B2 3708 3574        
10 B2 2672 2575        
11 B2 1131 1090        
12 B2 733 706        

Unscaled Zero Point Vibrational Energy (zpe) 10589.7 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 10205.3 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
4.66574 0.92041 0.76875

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-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 0.611
H3 0.000 1.043 -1.352
H4 0.000 -1.043 -1.352
H5 0.000 0.840 1.160
H6 0.000 -0.840 1.160

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39071.18991.18992.11372.1137
N21.39072.22352.22351.00331.0033
H31.18992.22352.08542.52103.1398
H41.18992.22352.08543.13982.5210
H52.11371.00332.52103.13981.6796
H62.11371.00333.13982.52101.6796

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.175 B1 N2 H6 123.175
N2 B1 H3 118.797 N2 B1 H4 118.797
H3 B1 H4 122.406 H5 N2 H6 113.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability