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	hartrees
Energy at 0K	-188.082260
Energy at 298.15K	-188.086281
HF Energy	-188.082260
Nuclear repulsion energy	101.932517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3447	6.03
2	A	3501	3373	1.44
3	A	2353	2266	0.46
4	A	1706	1643	11.69
5	A	1221	1176	0.12
6	A	825	795	3.73
7	A	567	546	158.02
8	A	434	418	16.56
9	A	414	399	9.82
10	A	190	183	23.77
11	B	3579	3447	5.55
12	B	3505	3376	5.13
13	B	1706	1644	22.46
14	B	1376	1326	100.21
15	B	1221	1176	0.19
16	B	632	609	372.47
17	B	415	400	14.88
18	B	191	184	26.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.605	0.065
C2	-0.002	-0.605	0.065
N3	-0.002	1.953	-0.090
N4	0.002	-1.953	-0.090
H5	-0.337	2.479	0.707
H6	0.852	2.347	-0.466
H7	0.337	-2.479	0.707
H8	-0.852	-2.347	-0.466

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2108	1.3563	2.5630	2.0092	2.0095	3.1682	3.1189
C2	1.2108		2.5630	1.3563	3.1682	3.1189	2.0092	2.0095
N3	1.3563	2.5630		3.9058	1.0121	1.0124	4.5154	4.3994
N4	2.5630	1.3563	3.9058		4.5154	4.3994	1.0121	1.0124
H5	2.0092	3.1682	1.0121	4.5154		1.6756	5.0032	4.9930
H6	2.0095	3.1189	1.0124	4.3994	1.6756		4.9930	4.9938
H7	3.1682	2.0092	4.5154	1.0121	5.0032	4.9930		1.6756
H8	3.1189	2.0095	4.3994	1.0124	4.9930	4.9938	1.6756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	173.461	C1	N3	H5	115.297
C1	N3	H6	115.302	C2	C1	N3	173.461
C2	N4	H7	115.297	C2	N4	H8	115.302
H5	N3	H6	111.715	H7	N4	H8	111.715

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: TPSSh/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	0.247
2	C	0.247
3	N	-0.903
4	N	-0.903
5	H	0.327
6	H	0.329
7	H	0.327
8	H	0.329

	x	y	z	Total
	0.000	0.000	1.535	1.535
CHELPG
AIM
ESP

	x	y	z
x	3.095	0.237	0.000
y	0.237	9.395	0.000
z	0.000	0.000	3.085

<r²>	97.030
(<r²>)^1/2	9.850

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)