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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-81.631072
Energy at 298.15K-81.635445
HF Energy-81.461900
Nuclear repulsion energy31.971593
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=FULL/6-31G
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 3602 3422 24.68 101.30 0.13 0.22
2 A1 2620 2489 96.72 93.24 0.12 0.21
3 A1 1747 1660 71.22 4.93 0.75 0.86
4 A1 1377 1308 66.13 7.76 0.04 0.08
5 A1 1182 1123 0.81 19.35 0.52 0.68
6 A2 883 839 0.00 0.79 0.75 0.86
7 B1 1027 975 67.37 1.13 0.75 0.86
8 B1 796 756 327.06 0.40 0.75 0.86
9 B2 3715 3529 18.24 57.27 0.75 0.86
10 B2 2700 2566 198.76 34.81 0.75 0.86
11 B2 1198 1139 52.00 2.01 0.75 0.86
12 B2 781 742 0.00 0.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10813.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 10273.9 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=FULL/6-31G
ABC
4.60399 0.89814 0.75153

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.787
N2 0.000 0.000 0.621
H3 0.000 1.046 -1.375
H4 0.000 -1.046 -1.375
H5 0.000 0.850 1.170
H6 0.000 -0.850 1.170

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40721.19981.19982.13332.1333
N21.40722.25292.25291.01231.0123
H31.19982.25292.09132.55223.1734
H41.19982.25292.09133.17342.5522
H52.13331.01232.55223.17341.7007
H62.13331.01233.17342.55221.7007

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 122.860 B1 N2 H6 122.860
N2 B1 H3 119.360 N2 B1 H4 119.360
H3 B1 H4 121.279 H5 N2 H6 114.281
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability