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	hartrees
Energy at 0K	-188.000952
Energy at 298.15K	-188.005166
HF Energy	-188.000952
Nuclear repulsion energy	102.113644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3667	19.65
2	A	3579	3579	3.47
3	A	2417	2417	0.26
4	A	1703	1703	14.08
5	A	1226	1226	0.22
6	A	836	836	3.25
7	A	580	580	162.64
8	A	456	456	7.24
9	A	432	432	27.71
10	A	226	226	22.00
11	B	3667	3667	19.22
12	B	3582	3582	9.86
13	B	1705	1705	44.57
14	B	1385	1385	114.04
15	B	1226	1226	0.26
16	B	637	637	377.24
17	B	459	459	25.79
18	B	226	226	26.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.602	0.055
C2	-0.002	-0.602	0.055
N3	-0.002	1.952	-0.084
N4	0.002	-1.952	-0.084
H5	-0.338	2.464	0.718
H6	0.850	2.346	-0.457
H7	0.338	-2.464	0.718
H8	-0.850	-2.346	-0.457

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2044	1.3565	2.5575	2.0060	2.0059	3.1556	3.1115
C2	1.2044		2.5575	1.3565	3.1556	3.1115	2.0060	2.0059
N3	1.3565	2.5575		3.9030	1.0101	1.0103	4.5012	4.3967
N4	2.5575	1.3565	3.9030		4.5012	4.3967	1.0101	1.0103
H5	2.0060	3.1556	1.0101	4.5012		1.6757	4.9752	4.9787
H6	2.0059	3.1115	1.0103	4.3967	1.6757		4.9787	4.9913
H7	3.1556	2.0060	4.5012	1.0101	4.9752	4.9787		1.6757
H8	3.1115	2.0059	4.3967	1.0103	4.9787	4.9913	1.6757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.119	C1	N3	H5	115.133
C1	N3	H6	115.108	C2	C1	N3	174.119
C2	N4	H7	115.133	C2	N4	H8	115.108
H5	N3	H6	112.067	H7	N4	H8	112.067

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: M06-2X/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	0.229
2	C	0.229
3	N	-0.923
4	N	-0.923
5	H	0.346
6	H	0.348
7	H	0.346
8	H	0.348

	x	y	z	Total
	0.000	0.000	1.610	1.610
CHELPG
AIM
ESP

	x	y	z
x	3.048	0.227	0.000
y	0.227	8.909	0.000
z	0.000	0.000	3.038

<r²>	96.852
(<r²>)^1/2	9.841

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)