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	hartrees
Energy at 0K	-188.084201
Energy at 298.15K	-188.088233
HF Energy	-188.084201
Nuclear repulsion energy	102.082375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3481	8.54
2	A	3524	3406	1.64
3	A	2360	2280	0.37
4	A	1701	1643	10.41
5	A	1218	1177	0.31
6	A	828	800	2.42
7	A	530	512	171.93
8	A	441	426	7.45
9	A	432	417	19.36
10	A	197	190	24.71
11	B	3602	3480	8.03
12	B	3528	3409	2.90
13	B	1702	1645	27.67
14	B	1380	1334	106.24
15	B	1218	1177	0.38
16	B	589	569	362.94
17	B	434	419	21.27
18	B	197	190	26.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.604	0.054
C2	-0.002	-0.604	0.054
N3	-0.002	1.953	-0.082
N4	0.002	-1.953	-0.082
H5	-0.346	2.474	0.714
H6	0.843	2.358	-0.463
H7	0.346	-2.474	0.714
H8	-0.843	-2.358	-0.463

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2073	1.3563	2.5603	2.0132	2.0130	3.1658	3.1231
C2	1.2073		2.5603	1.3563	3.1658	3.1231	2.0132	2.0130
N3	1.3563	2.5603		3.9061	1.0112	1.0114	4.5112	4.4088
N4	2.5603	1.3563	3.9061		4.5112	4.4088	1.0112	1.0114
H5	2.0132	3.1658	1.0112	4.5112		1.6763	4.9954	4.9978
H6	2.0130	3.1231	1.0114	4.4088	1.6763		4.9978	5.0084
H7	3.1658	2.0132	4.5112	1.0112	4.9954	4.9978		1.6763
H8	3.1231	2.0130	4.4088	1.0114	4.9978	5.0084	1.6763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.204	C1	N3	H5	115.726
C1	N3	H6	115.693	C2	C1	N3	174.204
C2	N4	H7	115.726	C2	N4	H8	115.693
H5	N3	H6	111.946	H7	N4	H8	111.946

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B3LYPultrafine/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
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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	C	0.217
2	C	0.217
3	N	-0.876
4	N	-0.876
5	H	0.329
6	H	0.330
7	H	0.329
8	H	0.330

	x	y	z	Total
	0.000	0.000	1.463	1.463
CHELPG
AIM
ESP

	x	y	z
x	3.057	0.227	0.000
y	0.227	9.274	0.000
z	0.000	0.000	3.048

<r²>	96.931
(<r²>)^1/2	9.845

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)