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	hartrees
Energy at 0K	-187.993483
Energy at 298.15K	-187.997293
HF Energy	-187.993483
Nuclear repulsion energy	101.921059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3489	18.53
2	A	3457	3412	0.31
3	A	2302	2272	0.30
4	A	1620	1599	6.51
5	A	1166	1151	0.07
6	A	814	803	2.19
7	A	496	490	122.41
8	A	424	418	9.60
9	A	396	391	12.79
10	A	168	166	22.87
11	B	3534	3488	17.67
12	B	3461	3416	0.77
13	B	1620	1599	17.28
14	B	1357	1339	126.14
15	B	1166	1151	0.07
16	B	554	547	260.49
17	B	398	393	15.76
18	B	169	167	24.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.607	0.004
C2	-0.013	-0.607	0.004
N3	-0.013	1.955	-0.051
N4	0.013	-1.955	-0.051
H5	-0.374	2.436	0.764
H6	0.811	2.409	-0.427
H7	0.374	-2.436	0.764
H8	-0.811	-2.409	-0.427

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2144	1.3494	2.5627	2.0180	2.0167	3.1571	3.1557
C2	1.2144		2.5627	1.3494	3.1571	3.1557	2.0180	2.0167
N3	1.3494	2.5627		3.9103	1.0128	1.0130	4.4827	4.4518
N4	2.5627	1.3494	3.9103		4.4827	4.4518	1.0128	1.0130
H5	2.0180	3.1571	1.0128	4.4827		1.6802	4.9288	5.0078
H6	2.0167	3.1557	1.0130	4.4518	1.6802		5.0078	5.0827
H7	3.1571	2.0180	4.4827	1.0128	4.9288	5.0078		1.6802
H8	3.1557	2.0167	4.4518	1.0130	5.0078	5.0827	1.6802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.207	C1	N3	H5	115.691
C1	N3	H6	115.713	C2	C1	N3	174.207
C2	N4	H7	115.691	C2	N4	H8	115.713
H5	N3	H6	111.899	H7	N4	H8	111.899

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.534
2	C	0.534
3	N	-0.930
4	N	-0.930
5	H	0.197
6	H	0.199
7	H	0.197
8	H	0.199

	x	y	z	Total
	0.000	0.000	1.208	1.208
CHELPG
AIM
ESP

	x	y	z
x	4.863	0.146	0.000
y	0.146	10.894	0.000
z	0.000	0.000	4.854

<r²>	97.579
(<r²>)^1/2	9.878

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)