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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(T)=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-81.874401
Energy at 298.15K-81.878618
HF Energy-81.523925
Nuclear repulsion energy32.195926
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/TZVP
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 3604 3446        
2 A1 2616 2501        
3 A1 1655 1582        
4 A1 1370 1310        
5 A1 1171 1120        
6 A2 859 821        
7 B1 1011 966        
8 B1 534 510        
9 B2 3705 3542        
10 B2 2699 2581        
11 B2 1143 1093        
12 B2 743 710        

Unscaled Zero Point Vibrational Energy (zpe) 10555.2 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 10090.8 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)=FULL/TZVP
ABC
4.64353 0.91362 0.76342

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.782
N2 0.000 0.000 0.614
H3 0.000 1.043 -1.359
H4 0.000 -1.043 -1.359
H5 0.000 0.844 1.165
H6 0.000 -0.844 1.165

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39551.19211.19212.12162.1216
N21.39552.23122.23121.00801.0080
H31.19212.23122.08662.53103.1510
H41.19212.23122.08663.15102.5310
H52.12161.00802.53103.15101.6884
H62.12161.00803.15102.53101.6884

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.126 B1 N2 H6 123.126
N2 B1 H3 118.935 N2 B1 H4 118.935
H3 B1 H4 122.129 H5 N2 H6 113.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability