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	hartrees
Energy at 0K	-187.956742
Energy at 298.15K	-187.960721
HF Energy	-187.956742
Nuclear repulsion energy	101.866842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3462	14.25
2	A	3531	3378	2.74
3	A	2387	2284	0.32
4	A	1683	1610	10.64
5	A	1210	1158	0.41
6	A	842	806	1.98
7	A	555	531	172.74
8	A	430	412	18.59
9	A	413	395	9.52
10	A	191	183	21.20
11	B	3618	3461	13.55
12	B	3535	3382	4.24
13	B	1685	1612	26.32
14	B	1407	1346	101.42
15	B	1210	1158	0.45
16	B	612	586	382.97
17	B	411	393	19.75
18	B	191	183	22.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.608	0.035
C2	-0.005	-0.608	0.035
N3	-0.005	1.959	-0.073
N4	0.005	-1.959	-0.073
H5	-0.341	2.458	0.743
H6	0.844	2.372	-0.442
H7	0.341	-2.458	0.743
H8	-0.844	-2.372	-0.442

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2154	1.3561	2.5694	2.0111	2.0109	3.1642	3.1346
C2	1.2154		2.5694	1.3561	3.1642	3.1346	2.0111	2.0109
N3	1.3561	2.5694		3.9190	1.0132	1.0135	4.5053	4.4273
N4	2.5694	1.3561	3.9190		4.5053	4.4273	1.0132	1.0135
H5	2.0111	3.1642	1.0132	4.5053		1.6776	4.9627	4.9984
H6	2.0109	3.1346	1.0135	4.4273	1.6776		4.9984	5.0353
H7	3.1642	2.0111	4.5053	1.0132	4.9627	4.9984		1.6776
H8	3.1346	2.0109	4.4273	1.0135	4.9984	5.0353	1.6776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.365	C1	N3	H5	115.400
C1	N3	H6	115.364	C2	C1	N3	175.365
C2	N4	H7	115.400	C2	N4	H8	115.364
H5	N3	H6	111.735	H7	N4	H8	111.735

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B3PW91/6-31G*

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	0.193
2	C	0.193
3	N	-0.888
4	N	-0.888
5	H	0.346
6	H	0.348
7	H	0.346
8	H	0.348

	x	y	z	Total
	0.000	0.000	1.602	1.602
CHELPG
AIM
ESP

	x	y	z
x	2.667	0.242	0.000
y	0.242	8.997	0.000
z	0.000	0.000	2.663

<r²>	96.908
(<r²>)^1/2	9.844

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)