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	hartrees
Energy at 0K	-82.048803
Energy at 298.15K	-82.053075
HF Energy	-82.048803
Nuclear repulsion energy	32.332180

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	3627	3475	21.47	126.55	0.08	0.14
2	A₁	2581	2473	95.82	151.82	0.07	0.12
3	A₁	1649	1580	77.46	3.52	0.61	0.76
4	A₁	1365	1308	60.69	13.90	0.04	0.07
5	A₁	1155	1107	0.33	12.01	0.24	0.39
6	A₂	857	821	0.00	0.68	0.75	0.86
7	B₁	1012	970	25.22	0.12	0.75	0.86
8	B₁	622	596	174.77	0.15	0.75	0.86
9	B₂	3721	3565	29.65	50.37	0.75	0.86
10	B₂	2660	2549	159.43	44.67	0.75	0.86
11	B₂	1135	1088	33.77	0.19	0.75	0.86
12	B₂	742	711	0.26	0.00	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.776
N2	0.000	0.610
H3	1.044	-1.355
H4	-1.044	-1.355
H5	0.840	1.161
H6	-0.840	1.161

	B1	N2	H3	H4	H5	H6
B1		1.3862	1.1941	1.1941	2.1109	2.1109
N2	1.3862		2.2254	2.2254	1.0040	1.0040
H3	1.1941	2.2254		2.0888	2.5239	3.1429
H4	1.1941	2.2254	2.0888		3.1429	2.5239
H5	2.1109	1.0040	2.5239	3.1429		1.6793
H6	2.1109	1.0040	3.1429	2.5239	1.6793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H5	123.253	B1	N2	H6	123.253
N2	B1	H3	118.997	N2	B1	H4	118.997
H3	B1	H4	122.005	H5	N2	H6	113.495

All results from a given calculation for BH₂NH₂ (Boranamine)

using model chemistry: mPW1PW91/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	-0.158
2	N	-0.095
3	H	-0.001
4	H	-0.001
5	H	0.128
6	H	0.128

	x	y	z	Total
	0.000	0.000	1.897	1.897
CHELPG
AIM
ESP

<r²>	24.185
(<r²>)^1/2	4.918

All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for BH₂NH₂ (Boranamine)