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	hartrees
Energy at 0K	-187.886073
Energy at 298.15K	-187.890134
HF Energy	-187.686520
Nuclear repulsion energy	101.872073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3648	11.77
2	A	3562	3562	2.10
3	A	2364	2364	0.28
4	A	1721	1721	13.92
5	A	1238	1238	0.11
6	A	822	822	5.73
7	A	611	611	155.94
8	A	416	416	0.08
9	A	401	401	30.26
10	A	198	198	21.45
11	B	3648	3648	11.26
12	B	3565	3565	3.60
13	B	1721	1721	32.41
14	B	1373	1373	94.83
15	B	1237	1237	0.15
16	B	669	669	385.60
17	B	413	413	15.69
18	B	198	198	23.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.605	0.058
C2	-0.002	-0.605	0.058
N3	-0.002	1.956	-0.087
N4	0.002	-1.956	-0.087
H5	-0.336	2.471	0.714
H6	0.849	2.349	-0.458
H7	0.336	-2.471	0.714
H8	-0.849	-2.349	-0.458

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2105	1.3584	2.5653	2.0064	2.0064	3.1631	3.1179
C2	1.2105		2.5653	1.3584	3.1631	3.1179	2.0064	2.0064
N3	1.3584	2.5653		3.9119	1.0088	1.0090	4.5115	4.4035
N4	2.5653	1.3584	3.9119		4.5115	4.4035	1.0088	1.0090
H5	2.0064	3.1631	1.0088	4.5115		1.6713	4.9874	4.9874
H6	2.0064	3.1179	1.0090	4.4035	1.6713		4.9874	4.9963
H7	3.1631	2.0064	4.5115	1.0088	4.9874	4.9874		1.6713
H8	3.1179	2.0064	4.4035	1.0090	4.9874	4.9963	1.6713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	173.870	C1	N3	H5	115.100
C1	N3	H6	115.084	C2	C1	N3	173.870
C2	N4	H7	115.100	C2	N4	H8	115.084
H5	N3	H6	111.838	H7	N4	H8	111.838

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B2PLYP/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	0.226
2	C	0.226
3	N	-0.896
4	N	-0.896
5	H	0.334
6	H	0.336
7	H	0.334
8	H	0.336

	x	y	z	Total
	0.000	0.000	1.620	1.620
CHELPG
AIM
ESP

	x	y	z
x	3.049	0.235	0.000
y	0.235	8.915	0.000
z	0.000	0.000	3.040

<r²>	97.342
(<r²>)^1/2	9.866

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)