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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-81.919532
Energy at 298.15K-81.923822
HF Energy-81.526742
Nuclear repulsion energy32.344520
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)=FULL/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 3474        
2 A1 2597 2485        
3 A1 1660 1588        
4 A1 1380 1320        
5 A1 1170 1120        
6 A2 874 836        
7 B1 1021 977        
8 B1 640 612        
9 B2 3722 3561        
10 B2 2678 2563        
11 B2 1148 1098        
12 B2 739 707        

Unscaled Zero Point Vibrational Energy (zpe) 10628.7 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 10170.6 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)=FULL/cc-pVTZ
ABC
4.67364 0.92304 0.77081

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.778
N2 0.000 0.000 0.610
H3 0.000 1.042 -1.351
H4 0.000 -1.042 -1.351
H5 0.000 0.839 1.160
H6 0.000 -0.839 1.160

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38821.18871.18872.11192.1119
N21.38822.22062.22061.00351.0035
H31.18872.22062.08302.51913.1374
H41.18872.22062.08303.13742.5191
H52.11191.00352.51913.13741.6790
H62.11191.00353.13742.51911.6790

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.218 B1 N2 H6 123.218
N2 B1 H3 118.819 N2 B1 H4 118.819
H3 B1 H4 122.361 H5 N2 H6 113.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability