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	hartrees
Energy at 0K	-137.278108
Energy at 298.15K
HF Energy	-137.141628
Nuclear repulsion energy	68.573107

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	3738	3546	14.77	74.03	0.66	0.79
2	A₁	3634	3447	3.52	198.75	0.14	0.24
3	A₁	2662	2526	155.92	69.71	0.24	0.38
4	A₁	1683	1597	28.24	4.37	0.65	0.79
5	A₁	1207	1145	41.93	8.15	0.12	0.22
6	A₁	933	885	5.01	6.66	0.27	0.42
7	A₁	394	374	1.32	1.13	0.66	0.79
8	A₂	466	442	0.00	0.70	0.75	0.86
9	A₂	260	246	0.00	0.52	0.75	0.86
10	B₁	941	893	17.19	0.91	0.75	0.86
11	B₁	614	583	3.87	1.90	0.75	0.86
12	B₁	338	321	507.74	0.01	0.75	0.86
13	B₂	3739	3547	23.80	47.82	0.75	0.86
14	B₂	3633	3446	38.98	2.37	0.75	0.86
15	B₂	1684	1597	242.33	6.90	0.75	0.86
16	B₂	1450	1375	199.53	0.57	0.75	0.86
17	B₂	1112	1055	0.93	4.65	0.75	0.86
18	B₂	819	777	0.01	0.00	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	0.500
H2	0.000	1.697
N3	1.244	-0.177
N4	-1.244	-0.177
H5	2.119	0.319
H6	1.348	-1.180
H7	-2.119	0.319
H8	-1.348	-1.180

	B1	H2	N3	N4	H5	H6	H7	H8
B1		1.1974	1.4156	1.4156	2.1269	2.1539	2.1269	2.1539
H2	1.1974		2.2489	2.2489	2.5278	3.1773	2.5278	3.1773
N3	1.4156	2.2489		2.4873	1.0062	1.0087	3.3992	2.7795
N4	1.4156	2.2489	2.4873		3.3992	2.7795	1.0062	1.0087
H5	2.1269	2.5278	1.0062	3.3992		1.6856	4.2384	3.7779
H6	2.1539	3.1773	1.0087	2.7795	1.6856		3.7779	2.6970
H7	2.1269	2.5278	3.3992	1.0062	4.2384	3.7779		1.6856
H8	2.1539	3.1773	2.7795	1.0087	3.7779	2.6970	1.6856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N3	H5	121.942	B1	N3	H6	124.500
B1	N4	H7	121.942	B1	N4	H8	124.500
H2	B1	N3	118.535	H2	B1	N4	118.535
N3	B1	N4	122.929	H5	N3	H6	113.558
H7	N4	H8	113.558

All results from a given calculation for NH₂BHNH₂ (diaminoborane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	0.347
2	H	-0.073
3	N	-0.780
4	N	-0.780
5	H	0.329
6	H	0.313
7	H	0.329
8	H	0.313

	x	y	z	Total
	0.000	0.000	-1.467	1.467
CHELPG
AIM
ESP

<r²>	52.629
(<r²>)^1/2	7.255

All results from a given calculation for NH2BHNH2 (diaminoborane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for NH₂BHNH₂ (diaminoborane)