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	hartrees
Energy at 0K	-81.530101
Energy at 298.15K	-81.534432
HF Energy	-81.530101
Nuclear repulsion energy	32.454220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3819	3462	32.22	103.22	0.10	0.18
2	A₁	2649	2401	132.42	135.48	0.09	0.16
3	A₁	1778	1612	93.20	3.52	0.68	0.81
4	A₁	1432	1298	99.81	5.09	0.01	0.02
5	A₁	1218	1104	7.09	9.47	0.36	0.53
6	A₂	866	785	0.00	1.16	0.75	0.86
7	B₁	1102	998	50.99	0.06	0.75	0.86
8	B₁	639	579	219.43	0.04	0.75	0.86
9	B₂	3915	3549	35.43	46.60	0.75	0.86
10	B₂	2710	2457	226.99	40.85	0.75	0.86
11	B₂	1220	1106	47.44	0.60	0.75	0.86
12	B₂	797	722	0.82	0.01	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.774
N2	0.000	0.612
H3	1.038	-1.359
H4	-1.038	-1.359
H5	0.830	1.154
H6	-0.830	1.154

	B1	N2	H3	H4	H5	H6
B1		1.3860	1.1916	1.1916	2.0990	2.0990
N2	1.3860		2.2279	2.2279	0.9914	0.9914
H3	1.1916	2.2279		2.0760	2.5217	3.1315
H4	1.1916	2.2279	2.0760		3.1315	2.5217
H5	2.0990	0.9914	2.5217	3.1315		1.6605
H6	2.0990	0.9914	3.1315	2.5217	1.6605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H5	123.129	B1	N2	H6	123.129
N2	B1	H3	119.417	N2	B1	H4	119.417
H3	B1	H4	121.166	H5	N2	H6	113.743

All results from a given calculation for BH₂NH₂ (Boranamine)

using model chemistry: HF/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	B	0.161
2	N	-0.413
3	H	-0.064
4	H	-0.064
5	H	0.190
6	H	0.190

	x	y	z	Total
	0.000	0.000	1.706	1.706
CHELPG
AIM
ESP

<r²>	24.123
(<r²>)^1/2	4.912

All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for BH₂NH₂ (Boranamine)