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	hartrees
Energy at 0K	-188.049205
Energy at 298.15K	-188.053225
HF Energy	-188.049205
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3674	3514	31.29
2	A	3583	3428	1.12
3	A	2393	2289	0.21
4	A	1658	1586	7.31
5	A	1200	1148	0.31
6	A	835	799	1.95
7	A	519	497	117.43
8	A	435	416	24.28
9	A	406	388	14.96
10	A	203	194	24.30
11	B	3674	3514	30.65
12	B	3585	3430	12.14
13	B	1660	1588	35.92
14	B	1381	1321	143.12
15	B	1200	1148	0.32
16	B	569	544	259.80
17	B	440	421	32.74
18	B	202	193	26.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.600	0.048
C2	-0.002	-0.600	0.048
N3	-0.002	1.949	-0.079
N4	0.002	-1.949	-0.079
H5	-0.349	2.456	0.719
H6	0.841	2.350	-0.454
H7	0.349	-2.456	0.719
H8	-0.841	-2.350	-0.454

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2006	1.3542	2.5520	2.0047	2.0047	3.1486	3.1099
C2	1.2006		2.5520	1.3542	3.1486	3.1099	2.0047	2.0047
N3	1.3542	2.5520		3.8972	1.0071	1.0072	4.4904	4.3962
N4	2.5520	1.3542	3.8972		4.4904	4.3962	1.0071	1.0072
H5	2.0047	3.1486	1.0071	4.4904		1.6744	4.9621	4.9725
H6	2.0047	3.1099	1.0072	4.3962	1.6744		4.9725	4.9931
H7	3.1486	2.0047	4.4904	1.0071	4.9621	4.9725		1.6744
H8	3.1099	2.0047	4.3962	1.0072	4.9725	4.9931	1.6744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.609	C1	N3	H5	115.414
C1	N3	H6	115.407	C2	C1	N3	174.609
C2	N4	H7	115.414	C2	N4	H8	115.407
H5	N3	H6	112.452	H7	N4	H8	112.452

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.205
2	C	0.205
3	N	-0.457
4	N	-0.457
5	H	0.125
6	H	0.127
7	H	0.125
8	H	0.127

	x	y	z	Total
	0.000	0.000	1.278	1.278
CHELPG
AIM
ESP

	x	y	z
x	4.841	0.110	0.000
y	0.110	10.200	0.000
z	0.000	0.000	4.837

<r²>	96.696
(<r²>)^1/2	9.833

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)