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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: QCISD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-81.797393
Energy at 298.15K-81.801656
HF Energy-81.506866
Nuclear repulsion energy32.142105
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)/6-311G*
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 3471        
2 A1 2545 2451        
3 A1 1712 1648        
4 A1 1361 1310        
5 A1 1152 1109        
6 A2 883 850        
7 B1 1002 965        
8 B1 602 580        
9 B2 3704 3566        
10 B2 2624 2527        
11 B2 1153 1110        
12 B2 751 723        

Unscaled Zero Point Vibrational Energy (zpe) 10546.7 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 10154.4 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 QCISD(T)/6-311G*
ABC
4.58510 0.91340 0.76167

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.781
N2 0.000 0.000 0.614
H3 0.000 1.053 -1.362
H4 0.000 -1.053 -1.362
H5 0.000 0.846 1.164
H6 0.000 -0.846 1.164

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39471.20291.20292.12062.1206
N21.39472.23932.23931.00881.0088
H31.20292.23932.10592.53473.1602
H41.20292.23932.10593.16022.5347
H52.12061.00882.53473.16021.6916
H62.12061.00883.16022.53471.6916

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.030 B1 N2 H6 123.030
N2 B1 H3 118.913 N2 B1 H4 118.913
H3 B1 H4 122.175 H5 N2 H6 113.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability