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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CISD/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 CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-81.846838
Energy at 298.15K-81.851139
HF Energy-81.526274
Nuclear repulsion energy32.383455
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 CISD/6-311+G(3df,2p)
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 3708 3418 29.33      
2 A1 2627 2422 106.10      
3 A1 1698 1565 85.22      
4 A1 1396 1287 79.21      
5 A1 1186 1094 1.79      
6 A2 868 800 0.00      
7 B1 1051 969 33.12      
8 B1 631 582 190.65      
9 B2 3806 3509 33.93      
10 B2 2704 2492 173.12      
11 B2 1169 1078 38.13      
12 B2 761 702 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 10803.1 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 9958.3 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 CISD/6-311+G(3df,2p)
ABC
4.69236 0.92395 0.77195

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.776
N2 0.000 0.000 0.611
H3 0.000 1.040 -1.354
H4 0.000 -1.040 -1.354
H5 0.000 0.837 1.158
H6 0.000 -0.837 1.158

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38691.18951.18952.10752.1075
N21.38692.22252.22251.00011.0001
H31.18952.22252.07992.51963.1354
H41.18952.22252.07993.13542.5196
H52.10751.00012.51963.13541.6743
H62.10751.00013.13542.51961.6743

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.169 B1 N2 H6 123.169
N2 B1 H3 119.036 N2 B1 H4 119.036
H3 B1 H4 121.928 H5 N2 H6 113.662
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability