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	hartrees
Energy at 0K	-187.960949
Energy at 298.15K	-187.964806
HF Energy	-187.960949
Nuclear repulsion energy	101.750016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3513	3.55
2	A	3438	3438	0.92
3	A	2312	2312	0.52
4	A	1672	1672	10.56
5	A	1198	1198	0.45
6	A	813	813	2.82
7	A	533	533	162.15
8	A	441	441	15.11
9	A	393	393	7.04
10	A	165	165	23.65
11	B	3512	3512	3.18
12	B	3442	3442	11.83
13	B	1673	1673	18.36
14	B	1364	1364	95.89
15	B	1198	1198	0.53
16	B	599	599	357.01
17	B	393	393	13.12
18	B	166	166	26.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.608	0.055
C2	-0.003	-0.608	0.055
N3	-0.003	1.958	-0.084
N4	0.003	-1.958	-0.084
H5	-0.341	2.478	0.718
H6	0.847	2.363	-0.461
H7	0.341	-2.478	0.718
H8	-0.847	-2.363	-0.461

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2158	1.3574	2.5699	2.0144	2.0145	3.1749	3.1328
C2	1.2158		2.5699	1.3574	3.1749	3.1328	2.0144	2.0145
N3	1.3574	2.5699		3.9165	1.0140	1.0142	4.5216	4.4190
N4	2.5699	1.3574	3.9165		4.5216	4.4190	1.0140	1.0142
H5	2.0144	3.1749	1.0140	4.5216		1.6781	5.0034	5.0085
H6	2.0145	3.1328	1.0142	4.4190	1.6781		5.0085	5.0203
H7	3.1749	2.0144	4.5216	1.0140	5.0034	5.0085		1.6781
H8	3.1328	2.0145	4.4190	1.0142	5.0085	5.0203	1.6781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.133	C1	N3	H5	115.547
C1	N3	H6	115.536	C2	C1	N3	174.133
C2	N4	H7	115.547	C2	N4	H8	115.536
H5	N3	H6	111.662	H7	N4	H8	111.662

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B97D3/6-311G*

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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Number	Element	Mulliken
1	C	0.216
2	C	0.216
3	N	-0.863
4	N	-0.863
5	H	0.323
6	H	0.324
7	H	0.323
8	H	0.324

	x	y	z	Total
	0.000	0.000	1.475	1.475
CHELPG
AIM
ESP

	x	y	z
x	3.121	0.246	0.000
y	0.246	9.731	0.000
z	0.000	0.000	3.109

<r²>	97.340
(<r²>)^1/2	9.866

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)