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	hartrees
Energy at 0K	-81.606984
Energy at 298.15K	-81.611225
HF Energy	-81.606984
Nuclear repulsion energy	32.281414

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	3499	3471	20.68	150.73	0.08	0.14
2	A₁	2522	2502	73.06	167.14	0.06	0.12
3	A₁	1570	1558	79.83	4.13	0.57	0.73
4	A₁	1345	1334	30.25	18.71	0.06	0.12
5	A₁	1110	1101	0.28	10.55	0.29	0.45
6	A₂	852	845	0.00	0.68	0.75	0.86
7	B₁	957	949	17.42	0.06	0.75	0.86
8	B₁	635	630	164.56	0.07	0.75	0.86
9	B₂	3593	3565	34.76	59.27	0.75	0.86
10	B₂	2608	2587	125.16	50.68	0.75	0.86
11	B₂	1088	1080	28.66	0.09	0.75	0.86
12	B₂	713	707	0.03	0.01	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.773
N2	0.000	0.606
H3	1.053	-1.351
H4	-1.053	-1.351
H5	0.850	1.162
H6	-0.850	1.162

	B1	N2	H3	H4	H5	H6
B1		1.3791	1.2016	1.2016	2.1139	2.1139
N2	1.3791		2.2226	2.2226	1.0158	1.0158
H3	1.2016	2.2226		2.1068	2.5218	3.1529
H4	1.2016	2.2226	2.1068		3.1529	2.5218
H5	2.1139	1.0158	2.5218	3.1529		1.6997
H6	2.1139	1.0158	3.1529	2.5218	1.6997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H5	123.214	B1	N2	H6	123.214
N2	B1	H3	118.757	N2	B1	H4	118.757
H3	B1	H4	122.486	H5	N2	H6	113.571

All results from a given calculation for BH₂NH₂ (Boranamine)

using model chemistry: SVWN/aug-cc-pVTZ

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	-0.097
2	N	-0.112
3	H	-0.038
4	H	-0.038
5	H	0.143
6	H	0.143

	x	y	z	Total
	0.000	0.000	2.061	2.061
CHELPG
AIM
ESP

<r²>	24.312
(<r²>)^1/2	4.931

All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

All results from a given calculation for BH₂NH₂ (Boranamine)