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	hartrees
Energy at 0K	-187.857213
Energy at 298.15K	-187.861309
HF Energy	-187.857213
Nuclear repulsion energy	102.343469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3506	13.47
2	A	3574	3425	2.33
3	A	2391	2291	0.38
4	A	1704	1634	10.99
5	A	1221	1171	0.32
6	A	843	808	1.68
7	A	531	509	170.96
8	A	448	430	7.61
9	A	443	424	25.73
10	A	207	199	26.16
11	B	3658	3506	12.81
12	B	3577	3429	3.42
13	B	1707	1636	36.06
14	B	1412	1353	113.08
15	B	1221	1171	0.42
16	B	589	564	361.59
17	B	446	427	27.27
18	B	208	199	27.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.604	0.057
C2	-0.002	-0.604	0.057
N3	-0.002	1.947	-0.085
N4	0.002	-1.947	-0.085
H5	-0.341	2.465	0.712
H6	0.847	2.344	-0.461
H7	0.341	-2.465	0.712
H8	-0.847	-2.344	-0.461

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2074	1.3508	2.5546	2.0027	2.0026	3.1561	3.1105
C2	1.2074		2.5546	1.3508	3.1561	3.1105	2.0027	2.0026
N3	1.3508	2.5546		3.8939	1.0093	1.0095	4.4965	4.3892
N4	2.5546	1.3508	3.8939		4.4965	4.3892	1.0093	1.0095
H5	2.0027	3.1561	1.0093	4.4965		1.6737	4.9770	4.9755
H6	2.0026	3.1105	1.0095	4.3892	1.6737		4.9755	4.9840
H7	3.1561	2.0027	4.4965	1.0093	4.9770	4.9755		1.6737
H8	3.1105	2.0026	4.3892	1.0095	4.9755	4.9840	1.6737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	173.951	C1	N3	H5	115.353
C1	N3	H6	115.327	C2	C1	N3	173.951
C2	N4	H7	115.353	C2	N4	H8	115.327
H5	N3	H6	112.004	H7	N4	H8	112.004

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: PBE1PBE/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	0.259
2	C	0.259
3	N	-0.942
4	N	-0.942
5	H	0.341
6	H	0.342
7	H	0.341
8	H	0.342

	x	y	z	Total
	0.000	0.000	1.476	1.476
CHELPG
AIM
ESP

	x	y	z
x	3.036	0.208	0.000
y	0.208	9.159	0.000
z	0.000	0.000	3.028

<r²>	96.366
(<r²>)^1/2	9.817

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)