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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-81.882487
Energy at 298.15K-81.886764
HF Energy-81.533027
Nuclear repulsion energy32.331584
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 MP2/cc-pVQZ
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 3636 3448 36.75 116.89 0.07 0.14
2 A1 2629 2493 95.84 132.56 0.08 0.15
3 A1 1648 1563 77.37 2.83 0.54 0.70
4 A1 1378 1307 61.03 12.28 0.04 0.08
5 A1 1174 1113 0.79 12.95 0.31 0.47
6 A2 870 825 0.00 0.82 0.75 0.86
7 B1 1031 978 27.63 0.12 0.75 0.86
8 B1 616 584 179.49 0.26 0.75 0.86
9 B2 3746 3553 38.66 43.69 0.75 0.86
10 B2 2714 2574 162.27 38.13 0.75 0.86
11 B2 1147 1088 34.94 0.66 0.75 0.86
12 B2 744 706 0.24 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10665.6 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 10115.3 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 MP2/cc-pVQZ
ABC
4.66639 0.92212 0.76997

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

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 0.611
H3 0.000 1.042 -1.351
H4 0.000 -1.042 -1.351
H5 0.000 0.840 1.159
H6 0.000 -0.840 1.159

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38951.18921.18922.11182.1118
N21.38952.22182.22181.00311.0031
H31.18922.22182.08442.51813.1375
H41.18922.22182.08443.13752.5181
H52.11181.00312.51813.13751.6805
H62.11181.00313.13752.51811.6805

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.105 B1 N2 H6 123.105
N2 B1 H3 118.787 N2 B1 H4 118.787
H3 B1 H4 122.427 H5 N2 H6 113.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability