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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-81.903855
Energy at 298.15K-81.908168
HF Energy-81.526873
Nuclear repulsion energy32.454885
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/cc-pVTZ
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 3691 3442 31.59      
2 A1 2625 2448 97.90      
3 A1 1683 1570 81.34      
4 A1 1404 1310 62.86      
5 A1 1185 1105 0.41      
6 A2 881 822 0.00      
7 B1 1043 972 30.68      
8 B1 655 611 189.03      
9 B2 3780 3526 31.59      
10 B2 2707 2525 165.74      
11 B2 1163 1085 36.69      
12 B2 752 701 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 10785.1 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 10058.2 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/cc-pVTZ
ABC
4.70710 0.92911 0.77595

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.775
N2 0.000 0.000 0.608
H3 0.000 1.038 -1.349
H4 0.000 -1.038 -1.349
H5 0.000 0.836 1.156
H6 0.000 -0.836 1.156

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38301.18631.18632.10372.1037
N21.38302.21562.21560.99950.9995
H31.18632.21562.07592.51293.1284
H41.18632.21562.07593.12842.5129
H52.10370.99952.51293.12841.6727
H62.10370.99953.12842.51291.6727

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.205 B1 N2 H6 123.205
N2 B1 H3 118.964 N2 B1 H4 118.964
H3 B1 H4 122.072 H5 N2 H6 113.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability