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	hartrees
Energy at 0K	-186.917668
Energy at 298.15K	-186.922183
HF Energy	-186.917668
Nuclear repulsion energy	102.837460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3879	3509	19.35
2	A	3792	3429	4.10
3	A	2537	2295	0.08
4	A	1844	1668	15.33
5	A	1338	1210	0.14
6	A	867	784	10.17
7	A	693	626	153.14
8	A	527	477	10.88
9	A	396	358	30.68
10	A	256	232	24.02
11	B	3880	3509	18.88
12	B	3793	3430	12.83
13	B	1845	1669	48.04
14	B	1415	1279	99.72
15	B	1339	1211	0.18
16	B	747	675	389.80
17	B	532	481	38.96
18	B	256	232	25.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.593	0.051
C2	0.001	-0.593	0.051
N3	0.001	1.940	-0.084
N4	-0.001	-1.940	-0.084
H5	-0.323	2.436	0.715
H6	0.851	2.319	-0.433
H7	0.323	-2.436	0.715
H8	-0.851	-2.319	-0.433

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.1858	1.3542	2.5368	1.9851	1.9849	3.1174	3.0720
C2	1.1858		2.5368	1.3542	3.1174	3.0720	1.9851	1.9849
N3	1.3542	2.5368		3.8806	0.9943	0.9945	4.4601	4.3576
N4	2.5368	1.3542	3.8806		4.4601	4.3576	0.9943	0.9945
H5	1.9851	3.1174	0.9943	4.4601		1.6463	4.9143	4.9199
H6	1.9849	3.0720	0.9945	4.3576	1.6463		4.9199	4.9407
H7	3.1174	1.9851	4.4601	0.9943	4.9143	4.9199		1.6463
H8	3.0720	1.9849	4.3576	0.9945	4.9199	4.9407	1.6463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.258	C1	N3	H5	114.533
C1	N3	H6	114.501	C2	C1	N3	174.258
C2	N4	H7	114.533	C2	N4	H8	114.501
H5	N3	H6	111.735	H7	N4	H8	111.735

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: HF/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	0.319
2	C	0.319
3	N	-1.022
4	N	-1.022
5	H	0.351
6	H	0.352
7	H	0.351
8	H	0.352

	x	y	z	Total
	0.000	0.000	1.734	1.734
CHELPG
AIM
ESP

	x	y	z
x	2.943	0.208	0.000
y	0.208	7.901	0.000
z	0.000	0.000	2.939

<r²>	95.940
(<r²>)^1/2	9.795

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)