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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-81.847269
Energy at 298.15K-81.851575
HF Energy-81.504396
Nuclear repulsion energy32.431672
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 MP3=FULL/6-31G(2df,p)
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 3706 3706 35.91      
2 A1 2665 2665 84.71      
3 A1 1684 1684 76.93      
4 A1 1406 1406 58.17      
5 A1 1191 1191 0.42      
6 A2 888 888 0.00      
7 B1 1047 1047 35.03      
8 B1 648 648 189.59      
9 B2 3801 3801 32.95      
10 B2 2747 2747 133.22      
11 B2 1158 1158 36.41      
12 B2 753 753 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10846.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10846.7 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 MP3=FULL/6-31G(2df,p)
ABC
4.69551 0.92907 0.77561

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.774
N2 0.000 0.000 0.608
H3 0.000 1.040 -1.352
H4 0.000 -1.040 -1.352
H5 0.000 0.836 1.159
H6 0.000 -0.836 1.159

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38111.19001.19002.10612.1061
N21.38112.21832.21831.00201.0020
H31.19002.21832.08022.51953.1348
H41.19002.21832.08023.13482.5195
H52.10611.00202.51953.13481.6725
H62.10611.00203.13482.51951.6725

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.422 B1 N2 H6 123.422
N2 B1 H3 119.073 N2 B1 H4 119.073
H3 B1 H4 121.855 H5 N2 H6 113.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability