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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3/6-311+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 MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-81.869833
Energy at 298.15K-81.874123
HF Energy-81.526169
Nuclear repulsion energy32.331393
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 MP3/6-311+G(3df,2p)
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 3675 3675 29.05      
2 A1 2606 2606 102.50      
3 A1 1678 1678 85.19      
4 A1 1385 1385 74.76      
5 A1 1174 1174 1.06      
6 A2 867 867 0.00      
7 B1 1035 1035 29.16      
8 B1 630 630 186.14      
9 B2 3773 3773 33.56      
10 B2 2686 2686 165.29      
11 B2 1155 1155 37.09      
12 B2 752 752 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 10708.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10708.1 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 MP3/6-311+G(3df,2p)
ABC
4.66580 0.92220 0.77001

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.777
N2 0.000 0.000 0.611
H3 0.000 1.043 -1.354
H4 0.000 -1.043 -1.354
H5 0.000 0.839 1.159
H6 0.000 -0.839 1.159

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38831.19191.19192.11092.1109
N21.38832.22482.22481.00281.0028
H31.19192.22482.08602.52193.1404
H41.19192.22482.08603.14042.5219
H52.11091.00282.52193.14041.6788
H62.11091.00283.14042.52191.6788

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.165 B1 N2 H6 123.165
N2 B1 H3 118.947 N2 B1 H4 118.947
H3 B1 H4 122.106 H5 N2 H6 113.670
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability