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	hartrees
Energy at 0K	-188.028267
Energy at 298.15K	-188.032228
HF Energy	-188.028267
Nuclear repulsion energy	101.674310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3431	9.32
2	A	3500	3353	2.08
3	A	2377	2278	0.27
4	A	1684	1613	10.50
5	A	1212	1162	0.24
6	A	832	797	2.96
7	A	576	552	157.93
8	A	416	398	17.19
9	A	406	388	11.22
10	A	187	179	19.23
11	B	3580	3430	8.80
12	B	3503	3356	3.24
13	B	1684	1614	19.85
14	B	1384	1326	94.49
15	B	1213	1162	0.26
16	B	635	609	377.43
17	B	403	386	17.61
18	B	187	179	20.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.607	0.032
C2	-0.006	-0.607	0.032
N3	-0.006	1.963	-0.071
N4	0.006	-1.963	-0.071
H5	-0.340	2.461	0.747
H6	0.843	2.380	-0.439
H7	0.340	-2.461	0.747
H8	-0.843	-2.380	-0.439

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2147	1.3601	2.5729	2.0164	2.0162	3.1680	3.1410
C2	1.2147		2.5729	1.3601	3.1680	3.1410	2.0164	2.0162
N3	1.3601	2.5729		3.9270	1.0144	1.0146	4.5125	4.4386
N4	2.5729	1.3601	3.9270		4.5125	4.4386	1.0144	1.0146
H5	2.0164	3.1680	1.0144	4.5125		1.6776	4.9683	5.0090
H6	2.0162	3.1410	1.0146	4.4386	1.6776		5.0090	5.0497
H7	3.1680	2.0164	4.5125	1.0144	4.9683	5.0090		1.6776
H8	3.1410	2.0162	4.4386	1.0146	5.0090	5.0497	1.6776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.529	C1	N3	H5	115.483
C1	N3	H6	115.450	C2	C1	N3	175.529
C2	N4	H7	115.483	C2	N4	H8	115.450
H5	N3	H6	111.552	H7	N4	H8	111.552

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B3LYPultrafine/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	0.180
2	C	0.180
3	N	-0.839
4	N	-0.839
5	H	0.328
6	H	0.330
7	H	0.328
8	H	0.330

	x	y	z	Total
	0.000	0.000	1.629	1.629
CHELPG
AIM
ESP

	x	y	z
x	2.691	0.273	0.000
y	0.273	8.999	0.000
z	0.000	0.000	2.685

<r²>	97.328
(<r²>)^1/2	9.865

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)