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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(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 CCSD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-81.930607
Energy at 298.15K-81.934883
HF Energy-81.526033
Nuclear repulsion energy32.284866
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/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 3623 3623        
2 A1 2591 2591        
3 A1 1658 1658        
4 A1 1366 1366        
5 A1 1163 1163        
6 A2 864 864        
7 B1 1019 1019        
8 B1 625 625        
9 B2 3724 3724        
10 B2 2669 2669        
11 B2 1142 1142        
12 B2 742 742        

Unscaled Zero Point Vibrational Energy (zpe) 10592.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10592.5 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/6-311+G(3df,2p)
ABC
4.65006 0.92023 0.76820

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(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 0.841 1.162
H6 0.000 -0.841 1.162

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38991.19261.19262.11492.1149
N21.38992.22592.22591.00551.0055
H31.19262.22592.08862.52443.1444
H41.19262.22592.08863.14442.5244
H52.11491.00552.52443.14441.6828
H62.11491.00553.14442.52441.6828

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.193 B1 N2 H6 123.193
N2 B1 H3 118.875 N2 B1 H4 118.875
H3 B1 H4 122.250 H5 N2 H6 113.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability