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	hartrees
Energy at 0K	-137.397808
Energy at 298.15K
HF Energy	-137.210897
Nuclear repulsion energy	68.840065

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	3740	3573	21.46	66.82	0.66	0.80
2	A₁	3636	3474	4.33	226.84	0.10	0.19
3	A₁	2625	2508	149.14	89.98	0.19	0.32
4	A₁	1651	1577	24.54	3.29	0.67	0.81
5	A₁	1200	1146	34.57	7.71	0.09	0.17
6	A₁	932	890	2.57	7.23	0.15	0.27
7	A₁	398	381	0.60	1.14	0.41	0.59
8	A₂	460	439	0.00	0.02	0.75	0.86
9	A₂	336	321	0.00	0.16	0.75	0.86
10	B₁	938	896	9.21	0.43	0.75	0.86
11	B₁	605	578	5.97	0.01	0.75	0.86
12	B₁	379	362	372.39	0.01	0.75	0.86
13	B₂	3741	3574	25.47	41.05	0.75	0.86
14	B₂	3636	3474	42.70	3.23	0.75	0.86
15	B₂	1650	1576	229.60	4.54	0.75	0.86
16	B₂	1438	1374	204.76	0.84	0.75	0.86
17	B₂	1108	1059	2.26	3.40	0.75	0.86
18	B₂	827	790	0.14	0.00	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	0.498
H2	0.000	1.689
N3	1.240	-0.176
N4	-1.240	-0.176
H5	2.111	0.317
H6	1.343	-1.174
H7	-2.111	0.317
H8	-1.343	-1.174

	B1	H2	N3	N4	H5	H6	H7	H8
B1		1.1914	1.4111	1.4111	2.1188	2.1442	2.1188	2.1442
H2	1.1914		2.2397	2.2397	2.5180	3.1623	2.5180	3.1623
N3	1.4111	2.2397		2.4799	1.0008	1.0032	3.3871	2.7690
N4	1.4111	2.2397	2.4799		3.3871	2.7690	1.0008	1.0032
H5	2.1188	2.5180	1.0008	3.3871		1.6769	4.2222	3.7619
H6	2.1442	3.1623	1.0032	2.7690	1.6769		3.7619	2.6859
H7	2.1188	2.5180	3.3871	1.0008	4.2222	3.7619		1.6769
H8	2.1442	3.1623	2.7690	1.0032	3.7619	2.6859	1.6769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N3	H5	121.992	B1	N3	H6	124.407
B1	N4	H7	121.992	B1	N4	H8	124.407
H2	B1	N3	118.515	H2	B1	N4	118.515
N3	B1	N4	122.970	H5	N3	H6	113.601
H7	N4	H8	113.601

All results from a given calculation for NH₂BHNH₂ (diaminoborane)

using model chemistry: B2PLYP=FULLultrafine/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
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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	0.037
2	H	-0.027
3	N	-0.322
4	N	-0.322
5	H	0.168
6	H	0.149
7	H	0.168
8	H	0.149

	x	y	z	Total
	0.000	0.000	-1.376	1.376
CHELPG
AIM
ESP

<r²>	52.759
(<r²>)^1/2	7.264

All results from a given calculation for NH2BHNH2 (diaminoborane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for NH₂BHNH₂ (diaminoborane)