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	hartrees
Energy at 0K	-187.994988
Energy at 298.15K	-187.999090
HF Energy	-187.994988
Nuclear repulsion energy	102.446236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3660	3508	12.63
2	A	3575	3427	2.25
3	A	2394	2294	0.35
4	A	1705	1634	11.17
5	A	1220	1170	0.29
6	A	841	806	1.78
7	A	537	515	170.05
8	A	446	427	3.97
9	A	442	423	26.65
10	A	208	200	25.16
11	B	3659	3508	11.99
12	B	3578	3430	3.37
13	B	1707	1637	35.79
14	B	1406	1348	114.82
15	B	1220	1170	0.39
16	B	596	571	362.57
17	B	445	426	25.15
18	B	209	200	26.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.603	0.059
C2	-0.002	-0.603	0.059
N3	-0.002	1.945	-0.086
N4	0.002	-1.945	-0.086
H5	-0.339	2.463	0.709
H6	0.848	2.339	-0.460
H7	0.339	-2.463	0.709
H8	-0.848	-2.339	-0.460

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2050	1.3500	2.5514	2.0000	1.9999	3.1518	3.1050
C2	1.2050		2.5514	1.3500	3.1518	3.1050	2.0000	1.9999
N3	1.3500	2.5514		3.8894	1.0076	1.0078	4.4919	4.3821
N4	2.5514	1.3500	3.8894		4.4919	4.3821	1.0076	1.0078
H5	2.0000	3.1518	1.0076	4.4919		1.6701	4.9725	4.9681
H6	1.9999	3.1050	1.0078	4.3821	1.6701		4.9681	4.9752
H7	3.1518	2.0000	4.4919	1.0076	4.9725	4.9681		1.6701
H8	3.1050	1.9999	4.3821	1.0078	4.9681	4.9752	1.6701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	173.807	C1	N3	H5	115.284
C1	N3	H6	115.260	C2	C1	N3	173.807
C2	N4	H7	115.284	C2	N4	H8	115.260
H5	N3	H6	111.926	H7	N4	H8	111.926

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B1B95/6-311G*

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	0.240
2	C	0.240
3	N	-0.916
4	N	-0.916
5	H	0.337
6	H	0.339
7	H	0.337
8	H	0.339

	x	y	z	Total
	0.000	0.000	1.482	1.482
CHELPG
AIM
ESP

	x	y	z
x	3.028	0.215	0.000
y	0.215	9.118	0.000
z	0.000	0.000	3.021

<r²>	96.183
(<r²>)^1/2	9.807

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)