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	hartrees
Energy at 0K	-188.042022
Energy at 298.15K	-188.045953
HF Energy	-188.042022
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3526	30.55
2	A	3597	3435	2.43
3	A	2397	2289	0.47
4	A	1664	1589	8.56
5	A	1197	1143	0.22
6	A	841	803	1.18
7	A	472	451	91.93
8	A	435	416	20.35
9	A	417	398	97.57
10	A	199	190	28.26
11	B	3692	3526	29.52
12	B	3600	3438	17.43
13	B	1667	1592	48.62
14	B	1396	1333	141.47
15	B	1197	1143	0.24
16	B	507	484	262.96
17	B	435	415	81.86
18	B	198	189	31.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.601	0.045
C2	-0.002	-0.601	0.045
N3	-0.002	1.950	-0.076
N4	0.002	-1.950	-0.076
H5	-0.355	2.459	0.720
H6	0.836	2.357	-0.460
H7	0.355	-2.459	0.720
H8	-0.836	-2.357	-0.460

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2025	1.3539	2.5538	2.0084	2.0079	3.1534	3.1158
C2	1.2025		2.5538	1.3539	3.1534	3.1158	2.0084	2.0079
N3	1.3539	2.5538		3.8994	1.0080	1.0082	4.4941	4.4032
N4	2.5538	1.3539	3.8994		4.4941	4.4032	1.0080	1.0082
H5	2.0084	3.1534	1.0080	4.4941		1.6793	4.9688	4.9814
H6	2.0079	3.1158	1.0082	4.4032	1.6793		4.9814	5.0013
H7	3.1534	2.0084	4.4941	1.0080	4.9688	4.9814		1.6793
H8	3.1158	2.0079	4.4032	1.0082	4.9814	5.0013	1.6793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.862	C1	N3	H5	115.726
C1	N3	H6	115.666	C2	C1	N3	174.862
C2	N4	H7	115.726	C2	N4	H8	115.666
H5	N3	H6	112.795	H7	N4	H8	112.795

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: wB97X-D/TZVP

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	-0.147
2	C	-0.147
3	N	-0.347
4	N	-0.347
5	H	0.246
6	H	0.248
7	H	0.246
8	H	0.248

	x	y	z	Total
	0.000	0.000	1.298	1.298
CHELPG
AIM
ESP

	x	y	z
x	3.499	0.115	0.000
y	0.115	9.461	0.000
z	0.000	0.000	3.492

<r²>	96.554
(<r²>)^1/2	9.826

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)