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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	yes	D2D	¹A₁

	hartrees
Energy at 0K	-187.162544
Energy at 298.15K	-187.165577
HF Energy	-186.806280
Nuclear repulsion energy	101.539656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3585	29.86
2	A	3717	3476	0.00
3	A	2451	2293	0.00
4	A	1777	1662	0.00
5	A	1235	1155	6.25
6	A	848	793	0.00
7	A	496	463	0.00
8	A	294	275	23.39
9	A	276	258	452.21
10	A	126	118	50.59
11	B	3833	3585	29.90
12	B	3718	3477	36.09
13	B	1782	1667	70.13
14	B	1431	1339	128.50
15	B	1235	1155	6.27
16	B	294	275	24.24
17	B	276	258	450.76
18	B	126	118	50.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.607	-0.027
C2	-0.031	-0.607	-0.027
N3	0.031	1.984	-0.022
N4	-0.031	-1.984	-0.022
H5	-0.369	2.466	0.770
H6	0.808	2.467	-0.451
H7	0.369	-2.466	0.770
H8	-0.808	-2.467	-0.451

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2153	1.3773	2.5918	2.0618	2.0602	3.1922	3.2145
C2	1.2153		2.5918	1.3773	3.1922	3.2145	2.0618	2.0602
N3	1.3773	2.5918		3.9688	1.0102	1.0104	4.5325	4.5499
N4	2.5918	1.3773	3.9688		4.5325	4.5499	1.0102	1.0104
H5	2.0618	3.1922	1.0102	4.5325		1.6965	4.9863	5.1005
H6	2.0602	3.2145	1.0104	4.5499	1.6965		5.1005	5.1923
H7	3.1922	2.0618	4.5325	1.0102	4.9863	5.1005		1.6965
H8	3.2145	2.0602	4.5499	1.0104	5.1005	5.1923	1.6965

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: CID/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	177.069	C1	N3	H5	118.628
C1	N3	H6	118.463	C2	C1	N3	177.069
C2	N4	H7	118.628	C2	N4	H8	118.463
H5	N3	H6	114.191	H7	N4	H8	114.191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3717	3476	0.00
2	A₁	2452	2293	0.00
3	A₁	1777	1662	0.00
4	A₁	848	793	0.00
5	B₁	496	464	0.00
6	B₂	3718	3477	36.07
7	B₂	1782	1667	70.15
8	B₂	1432	1339	128.52
9	E	3833	3585	29.84
9	E	3833	3585	29.84
10	E	1235	1155	6.26
10	E	1235	1155	6.26
11	E	294	275	28.14
11	E	294	275	28.14
12	E	277	259	447.32
12	E	277	259	447.32
13	E	126	118	50.41
13	E	126	118	50.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
N3	0.000	0.000	1.964
N4	0.000	0.000	-1.964
H5	0.000	0.857	2.483
H6	0.000	-0.857	2.483
H7	0.857	0.000	-2.483
H8	-0.857	0.000	-2.483

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2165	1.3559	2.5723	2.0612	2.0612	3.2077	3.2077
C2	1.2165		2.5723	1.3559	3.2077	3.2077	2.0612	2.0612
N3	1.3559	2.5723		3.9282	1.0017	1.0017	4.5288	4.5288
N4	2.5723	1.3559	3.9282		4.5288	4.5288	1.0017	1.0017
H5	2.0612	3.2077	1.0017	4.5288		1.7139	5.1114	5.1114
H6	2.0612	3.2077	1.0017	4.5288	1.7139		5.1114	5.1114
H7	3.2077	2.0612	4.5288	1.0017	5.1114	5.1114		1.7139
H8	3.2077	2.0612	4.5288	1.0017	5.1114	5.1114	1.7139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.188
C1	N3	H6	121.188	C2	C1	N3	180.000
C2	N4	H7	121.188	C2	N4	H8	121.188
H5	N3	H6	117.624	H7	N4	H8	117.624

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: CID/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)