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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-81.839066
Energy at 298.15K-81.843279
HF Energy-81.523892
Nuclear repulsion energy32.166631
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)/TZVP
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 3605 3470        
2 A1 2614 2516        
3 A1 1655 1593        
4 A1 1367 1315        
5 A1 1169 1125        
6 A2 858 825        
7 B1 1008 970        
8 B1 529 509        
9 B2 3706 3567        
10 B2 2696 2595        
11 B2 1142 1099        
12 B2 742 714        

Unscaled Zero Point Vibrational Energy (zpe) 10544.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 10149.2 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)/TZVP
ABC
4.63433 0.91172 0.76184

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.783
N2 0.000 0.000 0.615
H3 0.000 1.045 -1.360
H4 0.000 -1.045 -1.360
H5 0.000 0.844 1.165
H6 0.000 -0.844 1.165

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39711.19371.19372.12312.1231
N21.39712.23392.23391.00821.0082
H31.19372.23392.08962.53333.1538
H41.19372.23392.08963.15382.5333
H52.12311.00822.53333.15381.6889
H62.12311.00823.15382.53331.6889

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.117 B1 N2 H6 123.117
N2 B1 H3 118.928 N2 B1 H4 118.928
H3 B1 H4 122.145 H5 N2 H6 113.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability