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	hartrees
Energy at 0K	-81.464697
Energy at 298.15K	-81.468986
HF Energy	-81.464697
Nuclear repulsion energy	31.814254

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	3402	3244	11.11	115.36	0.12	0.22
2	A₁	2558	2439	65.06	88.30	0.11	0.20
3	A₁	1651	1574	52.18	10.77	0.66	0.80
4	A₁	1339	1277	27.21	9.42	0.06	0.11
5	A₁	1125	1073	0.92	14.14	0.66	0.79
6	A₂	861	821	0.00	0.29	0.75	0.86
7	B₁	963	918	29.07	0.29	0.75	0.86
8	B₁	727	693	251.18	0.02	0.75	0.86
9	B₂	3492	3330	11.28	74.63	0.75	0.86
10	B₂	2645	2522	130.19	34.88	0.75	0.86
11	B₂	1119	1067	36.26	2.03	0.75	0.86
12	B₂	728	694	0.35	0.00	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.789
N2	0.000	0.619
H3	1.055	-1.374
H4	-1.055	-1.374
H5	0.859	1.181
H6	-0.859	1.181

	B1	N2	H3	H4	H5	H6
B1		1.4074	1.2064	1.2064	2.1487	2.1487
N2	1.4074		2.2545	2.2545	1.0267	1.0267
H3	1.2064	2.2545		2.1101	2.5619	3.1921
H4	1.2064	2.2545	2.1101		3.1921	2.5619
H5	2.1487	1.0267	2.5619	3.1921		1.7185
H6	2.1487	1.0267	3.1921	2.5619	1.7185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H5	123.186	B1	N2	H6	123.186
N2	B1	H3	119.006	N2	B1	H4	119.006
H3	B1	H4	121.987	H5	N2	H6	113.628

All results from a given calculation for BH₂NH₂ (Boranamine)

using model chemistry: PBEPBE/3-21G*

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	0.064
2	N	-0.684
3	H	0.004
4	H	0.004
5	H	0.306
6	H	0.306

	x	y	z	Total
	0.000	0.000	2.507	2.507
CHELPG
AIM
ESP

<r²>	24.514
(<r²>)^1/2	4.951

All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for BH₂NH₂ (Boranamine)