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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-81.856145
Energy at 298.15K-81.860406
HF Energy-81.516777
Nuclear repulsion energy32.303633
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=FULL/6-311G**
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 3682 3682 29.14      
2 A1 2607 2607 100.66      
3 A1 1671 1671 84.41      
4 A1 1393 1393 61.37      
5 A1 1180 1180 0.08      
6 A2 883 883 0.00      
7 B1 1033 1033 31.88      
8 B1 572 572 214.06      
9 B2 3779 3779 26.75      
10 B2 2684 2684 173.12      
11 B2 1160 1160 40.62      
12 B2 752 752 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 10697.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10697.6 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=FULL/6-311G**
ABC
4.64931 0.92180 0.76928

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

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 1.044 -1.357
H4 0.000 -1.044 -1.357
H5 0.000 0.842 1.159
H6 0.000 -0.842 1.159

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38781.19451.19452.11112.1111
N21.38782.22822.22821.00491.0049
H31.19452.22822.08752.52473.1449
H41.19452.22822.08753.14492.5247
H52.11111.00492.52473.14491.6846
H62.11111.00493.14492.52471.6846

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.047 B1 N2 H6 123.047
N2 B1 H3 119.099 N2 B1 H4 119.099
H3 B1 H4 121.802 H5 N2 H6 113.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability