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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	-186.254555
Energy at 298.15K	-186.257920
HF Energy	-185.848539
Nuclear repulsion energy	101.403950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3503	17.59
2	A	3542	3404	0.00
3	A	2360	2269	0.00
4	A	1736	1668	0.00
5	A	1199	1152	3.42
6	A	825	793	0.00
7	A	567	545	19.39
8	A	534	513	0.00
9	A	257	247	17.25
10	A	89	85	412.64
11	B	3644	3503	17.59
12	B	3547	3409	24.34
13	B	1742	1674	46.64
14	B	1400	1346	124.55
15	B	1199	1152	3.42
16	B	567	545	19.39
17	B	257	247	17.26
18	B	89	85	412.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.610	-0.011
C2	-0.006	-0.610	-0.011
N3	-0.006	1.985	-0.036
N4	0.006	-1.985	-0.036
H5	-0.398	2.473	0.770
H6	0.795	2.459	-0.454
H7	0.398	-2.473	0.770
H8	-0.795	-2.459	-0.454

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2194	1.3754	2.5945	2.0605	2.0588	3.2041	3.2024
C2	1.2194		2.5945	1.3754	3.2041	3.2024	2.0605	2.0588
N3	1.3754	2.5945		3.9695	1.0204	1.0206	4.5480	4.5326
N4	2.5945	1.3754	3.9695		4.5480	4.5326	1.0204	1.0206
H5	2.0605	3.2041	1.0204	4.5480		1.7091	5.0097	5.0973
H6	2.0588	3.2024	1.0206	4.5326	1.7091		5.0973	5.1687
H7	3.2041	2.0605	4.5480	1.0204	5.0097	5.0973		1.7091
H8	3.2024	2.0588	4.5326	1.0206	5.0973	5.1687	1.7091

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: QCISD/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	178.489	C1	N3	H5	117.885
C1	N3	H6	117.708	C2	C1	N3	178.489
C2	N4	H7	117.885	C2	N4	H8	117.708
H5	N3	H6	113.729	H7	N4	H8	113.729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3542	3404	0.00
2	A₁	2360	2268	0.00
3	A₁	1736	1668	0.00
4	A₁	825	793	0.00
5	B₁	534	513	0.00
6	B₂	3548	3410	24.37
7	B₂	1742	1674	46.61
8	B₂	1400	1346	124.56
9	E	3645	3503	17.61
9	E	3645	3503	17.61
10	E	1199	1152	3.42
10	E	1199	1152	3.42
11	E	567	545	19.41
11	E	567	545	19.41
12	E	257	247	17.08
12	E	257	247	17.08
13	E	86	83	412.79
13	E	86	83	412.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
N3	0.000	0.000	1.962
N4	0.000	0.000	-1.962
H5	0.000	0.865	2.487
H6	0.000	-0.865	2.487
H7	0.865	0.000	-2.487
H8	-0.865	0.000	-2.487

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2228	1.3507	2.5735	2.0656	2.0656	3.2170	3.2170
C2	1.2228		2.5735	1.3507	3.2170	3.2170	2.0656	2.0656
N3	1.3507	2.5735		3.9241	1.0119	1.0119	4.5326	4.5326
N4	2.5735	1.3507	3.9241		4.5326	4.5326	1.0119	1.0119
H5	2.0656	3.2170	1.0119	4.5326		1.7300	5.1226	5.1226
H6	2.0656	3.2170	1.0119	4.5326	1.7300		5.1226	5.1226
H7	3.2170	2.0656	4.5326	1.0119	5.1226	5.1226		1.7300
H8	3.2170	2.0656	4.5326	1.0119	5.1226	5.1226	1.7300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.260
C1	N3	H6	121.260	C2	C1	N3	180.000
C2	N4	H7	121.260	C2	N4	H8	121.260
H5	N3	H6	117.481	H7	N4	H8	117.481

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)