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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(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 CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-81.919285
Energy at 298.15K-81.923576
HF Energy-81.526747
Nuclear repulsion energy32.349975
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/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 3632 3479        
2 A1 2597 2488        
3 A1 1661 1591        
4 A1 1381 1323        
5 A1 1171 1122        
6 A2 874 837        
7 B1 1022 979        
8 B1 641 614        
9 B2 3723 3566        
10 B2 2679 2566        
11 B2 1148 1100        
12 B2 739 708        

Unscaled Zero Point Vibrational Energy (zpe) 10633.8 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 10187.2 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/cc-pVTZ
ABC
4.67476 0.92344 0.77112

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(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 1.041 -1.351
H4 0.000 -1.041 -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
B11.38781.18871.18872.11162.1116
N21.38782.22032.22031.00341.0034
H31.18872.22032.08272.51883.1370
H41.18872.22032.08273.13702.5188
H52.11161.00342.51883.13701.6788
H62.11161.00343.13702.51881.6788

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.221 B1 N2 H6 123.221
N2 B1 H3 118.829 N2 B1 H4 118.829
H3 B1 H4 122.342 H5 N2 H6 113.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability