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	hartrees
Energy at 0K	-187.874025
Energy at 298.15K	-187.878113
HF Energy	-187.874025
Nuclear repulsion energy	102.359404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3506	12.94
2	A	3569	3425	2.23
3	A	2388	2291	0.39
4	A	1704	1635	10.74
5	A	1221	1171	0.35
6	A	843	809	1.64
7	A	526	505	171.11
8	A	450	432	8.89
9	A	442	424	25.07
10	A	207	198	26.23
11	B	3653	3506	12.30
12	B	3573	3428	3.21
13	B	1707	1638	35.20
14	B	1411	1354	113.48
15	B	1220	1171	0.45
16	B	584	561	359.71
17	B	445	427	27.86
18	B	207	198	28.06

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		1.2071	1.3507	2.5543	2.0031	2.0030	3.1563	3.1108
C2	1.2071		2.5543	1.3507	3.1563	3.1108	2.0031	2.0030
N3	1.3507	2.5543		3.8935	1.0092	1.0094	4.4966	4.3894
N4	2.5543	1.3507	3.8935		4.4966	4.3894	1.0092	1.0094
H5	2.0031	3.1563	1.0092	4.4966		1.6736	4.9778	4.9762
H6	2.0030	3.1108	1.0094	4.3894	1.6736		4.9762	4.9846
H7	3.1563	2.0031	4.4966	1.0092	4.9778	4.9762		1.6736
H8	3.1108	2.0030	4.3894	1.0094	4.9762	4.9846	1.6736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	173.962	C1	N3	H5	115.404
C1	N3	H6	115.377	C2	C1	N3	173.962
C2	N4	H7	115.404	C2	N4	H8	115.377
H5	N3	H6	112.004	H7	N4	H8	112.004

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: HSEh1PBE/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	0.253
2	C	0.253
3	N	-0.935
4	N	-0.935
5	H	0.340
6	H	0.342
7	H	0.340
8	H	0.342

	x	y	z	Total
	0.000	0.000	1.463	1.463
CHELPG
AIM
ESP

	x	y	z
x	3.036	0.207	0.000
y	0.207	9.179	0.000
z	0.000	0.000	3.028

<r²>	96.350
(<r²>)^1/2	9.816

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)