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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-81.958931
Energy at 298.15K 
HF Energy-81.865841
Nuclear repulsion energy32.128749
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/aug-cc-pVDZ
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 3601 3465 22.67 129.73 0.07 0.13
2 A1 2594 2497 98.24 146.19 0.07 0.14
3 A1 1645 1583 74.18 3.38 0.53 0.69
4 A1 1346 1295 63.59 15.16 0.04 0.07
5 A1 1150 1107 0.49 14.48 0.24 0.38
6 A2 852 819 0.00 0.77 0.75 0.86
7 B1 1011 973 23.87 0.10 0.75 0.86
8 B1 607 584 178.61 0.31 0.75 0.86
9 B2 3708 3568 27.95 49.86 0.75 0.86
10 B2 2674 2574 164.66 44.06 0.75 0.86
11 B2 1133 1091 34.19 0.31 0.75 0.86
12 B2 733 706 0.61 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10527.6 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 10130.7 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/aug-cc-pVDZ
ABC
4.58842 0.91238 0.76105

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.782
N2 0.000 0.000 0.614
H3 0.000 1.052 -1.360
H4 0.000 -1.052 -1.360
H5 0.000 0.846 1.166
H6 0.000 -0.846 1.166

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39611.20041.20042.12392.1239
N21.39612.23692.23691.01021.0102
H31.20042.23692.10422.53443.1597
H41.20042.23692.10423.15972.5344
H52.12391.01022.53443.15971.6921
H62.12391.01023.15972.53441.6921

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.120 B1 N2 H6 123.120
N2 B1 H3 118.780 N2 B1 H4 118.780
H3 B1 H4 122.441 H5 N2 H6 113.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability