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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-81.930609
Energy at 298.15K-81.934873
HF Energy-81.529753
Nuclear repulsion energy32.297132
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/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3611 3611        
2 A1 2602 2602        
3 A1 1653 1653        
4 A1 1371 1371        
5 A1 1166 1166        
6 A2 866 866        
7 B1 1018 1018        
8 B1 608 608        
9 B2 3711 3711        
10 B2 2678 2678        
11 B2 1145 1145        
12 B2 741 741        

Unscaled Zero Point Vibrational Energy (zpe) 10584.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10584.4 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 CCSD(T)=FULL/Def2TZVPP
ABC
4.66385 0.91977 0.76826

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

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 0.612
H3 0.000 1.043 -1.354
H4 0.000 -1.043 -1.354
H5 0.000 0.840 1.161
H6 0.000 -0.840 1.161

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39071.19051.19052.11452.1145
N21.39072.22492.22491.00421.0042
H31.19052.22492.08502.52323.1419
H41.19052.22492.08503.14192.5232
H52.11451.00422.52323.14191.6810
H62.11451.00423.14192.52321.6810

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.178 B1 N2 H6 123.178
N2 B1 H3 118.873 N2 B1 H4 118.873
H3 B1 H4 122.255 H5 N2 H6 113.644
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability