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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	-186.203333
Energy at 298.15K	-186.207298
HF Energy	-185.850721
Nuclear repulsion energy	102.107601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3486	25.43
2	A	3639	3390	0.00
3	A	2458	2290	0.00
4	A	1771	1650	0.00
5	A	1229	1145	3.32
6	A	855	797	0.00
7	A	630	587	28.01
8	A	538	501	0.00
9	A	279	260	0.91
10	A	227	211	438.06
11	B	3741	3486	25.44
12	B	3641	3392	34.07
13	B	1777	1656	60.76
14	B	1436	1338	139.89
15	B	1229	1145	3.32
16	B	630	586	28.01
17	B	279	260	0.93
18	B	227	211	437.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.604	-0.008
C2	-0.004	-0.604	-0.008
N3	-0.004	1.971	-0.035
N4	0.004	-1.971	-0.035
H5	-0.405	2.464	0.756
H6	0.785	2.444	-0.464
H7	0.405	-2.464	0.756
H8	-0.785	-2.444	-0.464

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2072	1.3681	2.5750	2.0522	2.0504	3.1865	3.1807
C2	1.2072		2.5750	1.3681	3.1865	3.1807	2.0522	2.0504
N3	1.3681	2.5750		3.9427	1.0146	1.0149	4.5239	4.5040
N4	2.5750	1.3681	3.9427		4.5239	4.5040	1.0146	1.0149
H5	2.0522	3.1865	1.0146	4.5239		1.7043	4.9940	5.0713
H6	2.0504	3.1807	1.0149	4.5040	1.7043		5.0713	5.1336
H7	3.1865	2.0522	4.5239	1.0146	4.9940	5.0713		1.7043
H8	3.1807	2.0504	4.5040	1.0149	5.0713	5.1336	1.7043

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: CID/3-21G

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	178.626	C1	N3	H5	118.174
C1	N3	H6	117.979	C2	C1	N3	178.626
C2	N4	H7	118.174	C2	N4	H8	117.979
H5	N3	H6	114.237	H7	N4	H8	114.237

	hartrees
Energy at 0K	-186.203334
Energy at 298.15K	-186.207295
HF Energy	-185.850721
Nuclear repulsion energy	102.107755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3639	3390	0.00
2	A₁	2458	2290	0.00
3	A₁	1771	1650	0.00
4	A₁	855	797	0.00
5	B₁	538	501	0.00
6	B₂	3641	3392	34.10
7	B₂	1777	1655	60.73
8	B₂	1436	1338	139.88
9	E	3742	3486	25.47
9	E	3742	3486	25.47
10	E	1229	1145	3.31
10	E	1229	1145	3.31
11	E	630	587	28.03
11	E	630	587	28.03
12	E	279	260	0.90
12	E	279	260	0.90
13	E	225	210	437.97
13	E	225	210	437.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.605
C2	0.000	0.000	-0.605
N3	0.000	0.000	1.948
N4	0.000	0.000	-1.948
H5	0.000	0.860	2.470
H6	0.000	-0.860	2.470
H7	0.860	0.000	-2.470
H8	-0.860	0.000	-2.470

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2098	1.3436	2.5534	2.0540	2.0540	3.1930	3.1930
C2	1.2098		2.5534	1.3436	3.1930	3.1930	2.0540	2.0540
N3	1.3436	2.5534		3.8969	1.0059	1.0059	4.5015	4.5015
N4	2.5534	1.3436	3.8969		4.5015	4.5015	1.0059	1.0059
H5	2.0540	3.1930	1.0059	4.5015		1.7201	5.0877	5.0877
H6	2.0540	3.1930	1.0059	4.5015	1.7201		5.0877	5.0877
H7	3.1930	2.0540	4.5015	1.0059	5.0877	5.0877		1.7201
H8	3.1930	2.0540	4.5015	1.0059	5.0877	5.0877	1.7201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.238
C1	N3	H6	121.238	C2	C1	N3	180.000
C2	N4	H7	121.238	C2	N4	H8	121.238
H5	N3	H6	117.524	H7	N4	H8	117.524

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)