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

	hartrees
Energy at 0K	-187.601751
Energy at 298.15K	-187.605675
HF Energy	-186.926086
Nuclear repulsion energy	101.079101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3627	3517
2	A	3535	3428
3	A	2332	2261
4	A	1651	1601
5	A	1220	1183
6	A	812	787
7	A	704	682
8	A	358	348
9	A	324	314
10	A	187	182
11	B	3627	3517
12	B	3538	3430
13	B	1650	1600
14	B	1337	1297
15	B	1219	1182
16	B	769	745
17	B	356	345
18	B	188	182

Atom	x (Å)	y (Å)	z (Å)
C1	0.036	0.609	-0.004
C2	-0.036	-0.609	-0.004
N3	0.036	1.981	-0.061
N4	-0.036	-1.981	-0.061
H5	-0.232	2.407	0.819
H6	0.928	2.354	-0.368
H7	0.232	-2.407	0.819
H8	-0.928	-2.354	-0.368

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2198	1.3738	2.5919	1.9952	1.9935	3.1320	3.1367
C2	1.2198		2.5919	1.3738	3.1320	3.1367	1.9952	1.9935
N3	1.3738	2.5919		3.9635	1.0141	1.0142	4.4799	4.4517
N4	2.5919	1.3738	3.9635		4.4799	4.4517	1.0141	1.0142
H5	1.9952	3.1320	1.0141	4.4799		1.6606	4.8356	4.9554
H6	1.9935	3.1367	1.0142	4.4517	1.6606		4.9554	5.0604
H7	3.1320	1.9952	4.4799	1.0141	4.8356	4.9554		1.6606
H8	3.1367	1.9935	4.4517	1.0142	4.9554	5.0604	1.6606

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP4/6-311G**

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	175.882	C1	N3	H5	112.481
C1	N3	H6	112.316	C2	C1	N3	175.882
C2	N4	H7	112.481	C2	N4	H8	112.316
H5	N3	H6	109.917	H7	N4	H8	109.917

	hartrees
Energy at 0K	-187.595037
Energy at 298.15K
HF Energy	-186.923797
Nuclear repulsion energy	101.680228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2334	2263
2	A₁	826	801
3	B₁	507	491
4	B₂	1417	1375
5	B₂	394	382
6	B₂	394	382
7	B₂	165	160
8	B₂	162	157
9	B₂	562i	544i
9	B₂	562i	545i
10	E	3755	3641
10	E	3755	3641
11	E	3645	3535
11	E	3639	3529
12	E	1652	1602
12	E	1644	1595
13	E	1133	1099
13	E	1133	1099

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
N3	0.000	0.000	1.959
N4	0.000	0.000	-1.959
H5	0.000	0.862	2.476
H6	0.000	-0.862	2.476
H7	0.862	0.000	-2.476
H8	-0.862	0.000	-2.476

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2237	1.3469	2.5706	2.0537	2.0537	3.2059	3.2059
C2	1.2237		2.5706	1.3469	3.2059	3.2059	2.0537	2.0537
N3	1.3469	2.5706		3.9176	1.0049	1.0049	4.5178	4.5178
N4	2.5706	1.3469	3.9176		4.5178	4.5178	1.0049	1.0049
H5	2.0537	3.2059	1.0049	4.5178		1.7232	5.0999	5.0999
H6	2.0537	3.2059	1.0049	4.5178	1.7232		5.0999	5.0999
H7	3.2059	2.0537	4.5178	1.0049	5.0999	5.0999		1.7232
H8	3.2059	2.0537	4.5178	1.0049	5.0999	5.0999	1.7232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	120.981
C1	N3	H6	120.981	C2	C1	N3	180.000
C2	N4	H7	120.981	C2	N4	H8	120.981
H5	N3	H6	118.038	H7	N4	H8	118.038

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP4/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)