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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(T)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-81.799962
Energy at 298.15K-81.804204
HF Energy-81.498684
Nuclear repulsion energy31.987083
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)/cc-pVDZ
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 3603 3527        
2 A1 2587 2532        
3 A1 1630 1595        
4 A1 1364 1335        
5 A1 1159 1134        
6 A2 870 852        
7 B1 1009 987        
8 B1 578 566        
9 B2 3710 3632        
10 B2 2664 2607        
11 B2 1133 1109        
12 B2 735 720        

Unscaled Zero Point Vibrational Energy (zpe) 10520.8 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 10297.8 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 CCSD(T)/cc-pVDZ
ABC
4.52608 0.90652 0.75525

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.783
N2 0.000 0.000 0.616
H3 0.000 1.061 -1.368
H4 0.000 -1.061 -1.368
H5 0.000 0.850 1.171
H6 0.000 -0.850 1.171

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39901.21121.21122.13142.1314
N21.39902.24972.24971.01561.0156
H31.21122.24972.12132.54813.1781
H41.21122.24972.12133.17812.5481
H52.13141.01562.54813.17811.7004
H62.13141.01563.17812.54811.7004

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.159 B1 N2 H6 123.159
N2 B1 H3 118.876 N2 B1 H4 118.876
H3 B1 H4 122.247 H5 N2 H6 113.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability