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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-81.824525
Energy at 298.15K-81.828758
HF Energy-81.524152
Nuclear repulsion energy32.285293
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/TZVP
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 3672 3434 28.73      
2 A1 2642 2471 102.39      
3 A1 1677 1569 88.64      
4 A1 1391 1301 72.08      
5 A1 1184 1107 0.68      
6 A2 864 808 0.00      
7 B1 1032 965 33.57      
8 B1 536 501 223.19      
9 B2 3771 3526 28.18      
10 B2 2725 2549 170.99      
11 B2 1157 1082 44.64      
12 B2 754 705 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 10702.6 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 10009.0 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/TZVP
ABC
4.66801 0.91831 0.76735

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.779
N2 0.000 0.000 0.613
H3 0.000 1.041 -1.358
H4 0.000 -1.041 -1.358
H5 0.000 0.841 1.161
H6 0.000 -0.841 1.161

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39141.19141.19142.11392.1139
N21.39142.22852.22851.00381.0038
H31.19142.22852.08262.52623.1440
H41.19142.22852.08263.14402.5262
H52.11391.00382.52623.14401.6821
H62.11391.00383.14402.52621.6821

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.088 B1 N2 H6 123.088
N2 B1 H3 119.069 N2 B1 H4 119.069
H3 B1 H4 121.861 H5 N2 H6 113.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability