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	hartrees
Energy at 0K	-187.798437
Energy at 298.15K	-187.802194
HF Energy	-187.798437
Nuclear repulsion energy	101.212128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3426	6.23
2	A	3406	3350	1.44
3	A	2318	2280	0.35
4	A	1634	1608	9.75
5	A	1174	1155	0.56
6	A	822	809	2.00
7	A	548	539	152.51
8	A	426	419	18.34
9	A	374	368	6.43
10	A	153	150	19.11
11	B	3482	3425	5.73
12	B	3410	3354	7.23
13	B	1635	1608	14.05
14	B	1382	1359	86.65
15	B	1175	1155	0.55
16	B	612	602	363.53
17	B	370	364	13.97
18	B	152	150	20.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.613	0.029
C2	-0.007	-0.613	0.029
N3	-0.007	1.971	-0.070
N4	0.007	-1.971	-0.070
H5	-0.342	2.469	0.756
H6	0.847	2.393	-0.440
H7	0.342	-2.469	0.756
H8	-0.847	-2.393	-0.440

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2268	1.3613	2.5862	2.0229	2.0230	3.1844	3.1601
C2	1.2268		2.5862	1.3613	3.1844	3.1601	2.0229	2.0230
N3	1.3613	2.5862		3.9419	1.0210	1.0213	4.5294	4.4594
N4	2.5862	1.3613	3.9419		4.5294	4.4594	1.0210	1.0213
H5	2.0229	3.1844	1.0210	4.5294		1.6876	4.9847	5.0321
H6	2.0230	3.1601	1.0213	4.4594	1.6876		5.0321	5.0766
H7	3.1844	2.0229	4.5294	1.0210	4.9847	5.0321		1.6876
H8	3.1601	2.0230	4.4594	1.0213	5.0321	5.0766	1.6876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.644	C1	N3	H5	115.496
C1	N3	H6	115.480	C2	C1	N3	175.644
C2	N4	H7	115.496	C2	N4	H8	115.480
H5	N3	H6	111.443	H7	N4	H8	111.443

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: PBEPBEultrafine/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	0.178
2	C	0.178
3	N	-0.837
4	N	-0.837
5	H	0.328
6	H	0.330
7	H	0.328
8	H	0.330

	x	y	z	Total
	0.000	0.000	1.604	1.604
CHELPG
AIM
ESP

	x	y	z
x	2.773	0.469	0.000
y	0.469	9.577	0.000
z	0.000	0.000	2.745

<r²>	97.964
(<r²>)^1/2	9.898

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)