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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP4/6-311+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 MP4/6-311+G(3df,2p)
 hartrees
Energy at 0K-81.884998
Energy at 298.15K-81.889265
HF Energy-81.525904
Nuclear repulsion energy32.219621
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 MP4/6-311+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 3612 3409        
2 A1 2586 2440        
3 A1 1653 1560        
4 A1 1361 1284        
5 A1 1160 1095        
6 A2 863 815        
7 B1 1017 959        
8 B1 615 580        
9 B2 3716 3507        
10 B2 2667 2517        
11 B2 1139 1075        
12 B2 738 696        

Unscaled Zero Point Vibrational Energy (zpe) 10562.5 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 9968.8 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 MP4/6-311+G(3df,2p)
ABC
4.63367 0.91602 0.76483

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311+G(3df,2p)

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 0.613
H3 0.000 1.046 -1.356
H4 0.000 -1.046 -1.356
H5 0.000 0.843 1.164
H6 0.000 -0.843 1.164

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39381.19371.19372.11962.1196
N21.39382.22932.22931.00701.0070
H31.19372.22932.09252.52793.1491
H41.19372.22932.09253.14912.5279
H52.11961.00702.52793.14911.6856
H62.11961.00703.14912.52791.6856

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.181 B1 N2 H6 123.181
N2 B1 H3 118.784 N2 B1 H4 118.784
H3 B1 H4 122.432 H5 N2 H6 113.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability