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	hartrees
Energy at 0K	-82.012099
Energy at 298.15K	-82.016378
HF Energy	-82.012099
Nuclear repulsion energy	32.361743

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	3629	3485	21.63	114.89	0.12	0.22
2	A₁	2578	2476	100.30	127.98	0.11	0.20
3	A₁	1652	1586	78.09	4.31	0.74	0.85
4	A₁	1369	1314	49.19	6.35	0.03	0.06
5	A₁	1157	1111	0.00	13.59	0.51	0.68
6	A₂	875	840	0.00	2.24	0.75	0.86
7	B₁	1008	968	30.25	1.79	0.75	0.86
8	B₁	628	603	203.91	0.00	0.75	0.86
9	B₂	3728	3579	26.02	64.12	0.75	0.86
10	B₂	2655	2549	176.31	48.28	0.75	0.86
11	B₂	1138	1092	38.34	0.91	0.75	0.86
12	B₂	744	714	0.09	0.00	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.775
N2	0.000	0.609
H3	1.044	-1.352
H4	-1.044	-1.352
H5	0.841	1.159
H6	-0.841	1.159

	B1	N2	H3	H4	H5	H6
B1		1.3836	1.1931	1.1931	2.1086	2.1086
N2	1.3836		2.2218	2.2218	1.0051	1.0051
H3	1.1931	2.2218		2.0878	2.5193	3.1400
H4	1.1931	2.2218	2.0878		3.1400	2.5193
H5	2.1086	1.0051	2.5193	3.1400		1.6828
H6	2.1086	1.0051	3.1400	2.5193	1.6828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H5	123.164	B1	N2	H6	123.164
N2	B1	H3	118.959	N2	B1	H4	118.959
H3	B1	H4	122.082	H5	N2	H6	113.671

All results from a given calculation for BH₂NH₂ (Boranamine)

using model chemistry: B1B95/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	0.095
2	N	-0.424
3	H	-0.056
4	H	-0.056
5	H	0.220
6	H	0.220

	x	y	z	Total
	0.000	0.000	2.116	2.116
CHELPG
AIM
ESP

<r²>	24.065
(<r²>)^1/2	4.906

All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for BH₂NH₂ (Boranamine)