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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-81.982502
Energy at 298.15K 
HF Energy-81.879405
Nuclear repulsion energy32.289288
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 B2PLYP=FULLultrafine/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 3619 3619 24.57 112.63 0.12 0.22
2 A1 2595 2595 96.88 121.79 0.11 0.20
3 A1 1659 1659 73.71 3.81 0.75 0.86
4 A1 1370 1370 52.43 6.55 0.03 0.06
5 A1 1168 1168 0.07 15.01 0.48 0.65
6 A2 877 877 0.00 2.07 0.75 0.86
7 B1 1022 1022 30.22 1.46 0.75 0.86
8 B1 601 601 207.82 0.01 0.75 0.86
9 B2 3717 3717 24.94 61.81 0.75 0.86
10 B2 2671 2671 173.73 45.93 0.75 0.86
11 B2 1150 1150 37.93 0.94 0.75 0.86
12 B2 752 752 0.16 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10600.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10600.1 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 B2PLYP=FULLultrafine/6-311G**
ABC
4.65333 0.92092 0.76877

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.778
N2 0.000 0.000 0.611
H3 0.000 1.042 -1.356
H4 0.000 -1.042 -1.356
H5 0.000 0.843 1.161
H6 0.000 -0.843 1.161

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38891.19161.19162.11432.1143
N21.38892.22582.22581.00681.0068
H31.19162.22582.08422.52453.1446
H41.19162.22582.08423.14462.5245
H52.11431.00682.52453.14461.6868
H62.11431.00683.14462.52451.6868

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 119.010 N2 B1 H4 119.010
H3 B1 H4 121.981 H5 N2 H6 113.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability