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	hartrees
Energy at 0K	-187.015779
Energy at 298.15K	-187.019401
HF Energy	-187.015779
Nuclear repulsion energy	102.077877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3552	3486	17.87
2	A	3463	3398	1.72
3	A	2355	2311	0.32
4	A	1578	1549	5.20
5	A	1121	1100	2.22
6	A	854	838	0.05
7	A	494	485	21.21
8	A	416	408	18.43
9	A	361	354	184.33
10	A	160	157	26.64
11	B	3551	3485	17.29
12	B	3470	3405	2.87
13	B	1590	1561	42.87
14	B	1450	1422	89.56
15	B	1120	1099	2.30
16	B	434	426	207.53
17	B	393	385	138.47
18	B	159	156	25.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.611	0.016
C2	-0.008	-0.611	0.016
N3	-0.008	1.955	-0.060
N4	0.008	-1.955	-0.060
H5	-0.357	2.443	0.766
H6	0.834	2.389	-0.440
H7	0.357	-2.443	0.766
H8	-0.834	-2.389	-0.440

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2217	1.3465	2.5670	2.0131	2.0128	3.1638	3.1487
C2	1.2217		2.5670	1.3465	3.1638	3.1487	2.0131	2.0128
N3	1.3465	2.5670		3.9101	1.0205	1.0207	4.4896	4.4380
N4	2.5670	1.3465	3.9101		4.4896	4.4380	1.0205	1.0207
H5	2.0131	3.1638	1.0205	4.4896		1.6957	4.9378	5.0026
H6	2.0128	3.1487	1.0207	4.4380	1.6957		5.0026	5.0606
H7	3.1638	2.0131	4.4896	1.0205	4.9378	5.0026		1.6957
H8	3.1487	2.0128	4.4380	1.0207	5.0026	5.0606	1.6957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	176.479	C1	N3	H5	115.852
C1	N3	H6	115.801	C2	C1	N3	176.479
C2	N4	H7	115.852	C2	N4	H8	115.801
H5	N3	H6	112.354	H7	N4	H8	112.354

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: LSDA/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	C	0.193
2	C	0.193
3	N	-0.770
4	N	-0.770
5	H	0.287
6	H	0.289
7	H	0.287
8	H	0.289

	x	y	z	Total
	0.000	0.000	1.190	1.190
CHELPG
AIM
ESP

	x	y	z
x	2.713	0.217	0.000
y	0.217	9.765	0.000
z	0.000	0.000	2.708

<r²>	96.425
(<r²>)^1/2	9.820

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)