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	hartrees
Energy at 0K	-187.982951
Energy at 298.15K	-187.987032
HF Energy	-187.982951
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3473	21.90
2	A	3554	3385	3.88
3	A	2419	2304	0.16
4	A	1638	1560	9.17
5	A	1212	1155	0.10
6	A	838	798	2.42
7	A	609	581	117.72
8	A	418	398	5.50
9	A	391	373	24.00
10	A	201	192	22.03
11	B	3645	3472	20.75
12	B	3556	3388	9.38
13	B	1639	1562	24.56
14	B	1391	1325	110.22
15	B	1213	1155	0.07
16	B	671	639	320.35
17	B	420	401	21.42
18	B	203	193	22.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.608	0.035
C2	-0.005	-0.608	0.035
N3	-0.005	1.961	-0.076
N4	0.005	-1.961	-0.076
H5	-0.329	2.451	0.752
H6	0.858	2.361	-0.432
H7	0.329	-2.451	0.752
H8	-0.858	-2.361	-0.432

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2164	1.3573	2.5715	2.0048	2.0048	3.1583	3.1273
C2	1.2164		2.5715	1.3573	3.1583	3.1273	2.0048	2.0048
N3	1.3573	2.5715		3.9218	1.0150	1.0152	4.5010	4.4199
N4	2.5715	1.3573	3.9218		4.5010	4.4199	1.0150	1.0152
H5	2.0048	3.1583	1.0150	4.5010		1.6781	4.9452	4.9836
H6	2.0048	3.1273	1.0152	4.4199	1.6781		4.9836	5.0246
H7	3.1583	2.0048	4.5010	1.0150	4.9452	4.9836		1.6781
H8	3.1273	2.0048	4.4199	1.0152	4.9836	5.0246	1.6781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.215	C1	N3	H5	114.589
C1	N3	H6	114.577	C2	C1	N3	175.215
C2	N4	H7	114.589	C2	N4	H8	114.577
H5	N3	H6	111.499	H7	N4	H8	111.499

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.031
2	C	-0.031
3	N	-0.208
4	N	-0.208
5	H	0.119
6	H	0.120
7	H	0.119
8	H	0.120

	x	y	z	Total
	0.000	0.000	1.569	1.569
CHELPG
AIM
ESP

	x	y	z
x	2.939	0.299	0.000
y	0.299	8.935	0.000
z	0.000	0.000	2.935

<r²>	97.154
(<r²>)^1/2	9.857

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)