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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-81.874085
Energy at 298.15K-81.878374
HF Energy-81.526837
Nuclear repulsion energy32.333067
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3671 3468 31.57      
2 A1 2613 2468 99.35      
3 A1 1671 1579 79.95      
4 A1 1392 1315 64.63      
5 A1 1177 1112 0.60      
6 A2 870 822 0.00      
7 B1 1035 978 30.36      
8 B1 623 589 188.99      
9 B2 3769 3561 31.50      
10 B2 2692 2543 167.82      
11 B2 1157 1093 37.41      
12 B2 751 709 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 10710.2 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 10118.0 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/cc-pVTZ
ABC
4.67225 0.92143 0.76964

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/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 0.611
H3 0.000 1.043 -1.355
H4 0.000 -1.043 -1.355
H5 0.000 0.839 1.159
H6 0.000 -0.839 1.159

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38891.19191.19192.11042.1104
N21.38892.22592.22591.00161.0016
H31.19192.22592.08502.52263.1401
H41.19192.22592.08503.14012.5226
H52.11041.00162.52263.14011.6771
H62.11041.00163.14012.52261.6771

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.153 B1 N2 H6 123.153
N2 B1 H3 118.992 N2 B1 H4 118.992
H3 B1 H4 122.015 H5 N2 H6 113.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability