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	hartrees
Energy at 0K	-187.894981
Energy at 298.15K	-187.898982
HF Energy	-187.894981
Nuclear repulsion energy	102.465050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3516	31.12
2	A	3569	3432	0.94
3	A	2381	2290	0.23
4	A	1649	1585	6.49
5	A	1191	1145	0.13
6	A	841	809	1.50
7	A	500	481	115.52
8	A	430	413	22.08
9	A	427	411	17.86
10	A	201	193	24.64
11	B	3656	3515	30.22
12	B	3572	3435	8.07
13	B	1650	1587	31.46
14	B	1400	1346	138.70
15	B	1191	1145	0.14
16	B	552	531	253.54
17	B	435	418	29.86
18	B	201	193	25.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.602	0.053
C2	-0.002	-0.602	0.053
N3	-0.002	1.946	-0.082
N4	0.002	-1.946	-0.082
H5	-0.346	2.459	0.715
H6	0.843	2.346	-0.459
H7	0.346	-2.459	0.715
H8	-0.843	-2.346	-0.459

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2042	1.3504	2.5515	2.0023	2.0026	3.1511	3.1094
C2	1.2042		2.5515	1.3504	3.1511	3.1094	2.0023	2.0026
N3	1.3504	2.5515		3.8916	1.0083	1.0085	4.4903	4.3897
N4	2.5515	1.3504	3.8916		4.4903	4.3897	1.0083	1.0085
H5	2.0023	3.1511	1.0083	4.4903		1.6744	4.9674	4.9718
H6	2.0026	3.1094	1.0085	4.3897	1.6744		4.9718	4.9861
H7	3.1511	2.0023	4.4903	1.0083	4.9674	4.9718		1.6744
H8	3.1094	2.0026	4.3897	1.0085	4.9718	4.9861	1.6744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.259	C1	N3	H5	115.417
C1	N3	H6	115.432	C2	C1	N3	174.259
C2	N4	H7	115.417	C2	N4	H8	115.432
H5	N3	H6	112.242	H7	N4	H8	112.242

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: PBE1PBE/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	0.159
2	C	0.159
3	N	-0.421
4	N	-0.421
5	H	0.129
6	H	0.133
7	H	0.129
8	H	0.133

	x	y	z	Total
	0.000	0.000	1.216	1.216
CHELPG
AIM
ESP

	x	y	z
x	4.807	0.140	0.000
y	0.140	10.523	0.000
z	0.000	0.000	4.801

<r²>	96.616
(<r²>)^1/2	9.829

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)