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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	-186.263580
Energy at 298.15K	-186.266999
HF Energy	-185.847516
Nuclear repulsion energy	101.208109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3629	3519
2	A	3523	3417
3	A	2354	2282
4	A	1734	1681
5	A	1198	1161
6	A	816	791
7	A	538	522
8	A	524	508
9	A	253	246
10	A	113	110
11	B	3629	3519
12	B	3529	3423
13	B	1738	1686
14	B	1391	1349
15	B	1198	1162
16	B	538	522
17	B	254	247
18	B	123	119

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.613	-0.001
C2	-0.001	-0.613	-0.001
N3	-0.001	1.966	-0.012
N4	0.001	-1.966	-0.012
H5	-0.550	2.492	0.658
H6	0.673	2.484	-0.565
H7	0.550	-2.492	0.658
H8	-0.673	-2.484	-0.565

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2264	1.3532	2.5796	2.0661	2.0658	3.2217	3.2192
C2	1.2264		2.5796	1.3532	3.2217	3.2192	2.0661	2.0658
N3	1.3532	2.5796		3.9328	1.0134	1.0134	4.5421	4.5345
N4	2.5796	1.3532	3.9328		4.5421	4.5345	1.0134	1.0134
H5	2.0661	3.2217	1.0134	4.5421		1.7292	5.1039	5.1256
H6	2.0658	3.2192	1.0134	4.5345	1.7292		5.1256	5.1467
H7	3.2217	2.0661	4.5421	1.0134	5.1039	5.1256		1.7292
H8	3.2192	2.0658	4.5345	1.0134	5.1256	5.1467	1.7292

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP4/3-21G

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	179.508	C1	N3	H5	120.954
C1	N3	H6	120.924	C2	C1	N3	179.508
C2	N4	H7	120.954	C2	N4	H8	120.924
H5	N3	H6	117.117	H7	N4	H8	117.117

	hartrees
Energy at 0K	-186.263572
Energy at 298.15K
HF Energy	-185.847816
Nuclear repulsion energy	101.236923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2353	2282
2	A₁	817	792
3	B₁	529	513
4	B₂	1395	1353
5	E	3636	3526
6	E	3635	3525
7	E	3535	3429
8	E	3529	3423
9	E	1737	1685
9	E	1731	1679
10	E	1192	1156
10	E	1191	1155
11	E	540	524
11	E	540	524
12	E	254	246
12	E	252	244
13	E	87i	84i
13	E	87i	84i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
N3	0.000	0.000	1.965
N4	0.000	0.000	-1.965
H5	0.000	0.866	2.491
H6	0.000	-0.866	2.491
H7	0.866	0.000	-2.491
H8	-0.866	0.000	-2.491

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2268	1.3520	2.5788	2.0679	2.0679	3.2232	3.2232
C2	1.2268		2.5788	1.3520	3.2232	3.2232	2.0679	2.0679
N3	1.3520	2.5788		3.9308	1.0129	1.0129	4.5401	4.5401
N4	2.5788	1.3520	3.9308		4.5401	4.5401	1.0129	1.0129
H5	2.0679	3.2232	1.0129	4.5401		1.7312	5.1310	5.1310
H6	2.0679	3.2232	1.0129	4.5401	1.7312		5.1310	5.1310
H7	3.2232	2.0679	4.5401	1.0129	5.1310	5.1310		1.7312
H8	3.2232	2.0679	4.5401	1.0129	5.1310	5.1310	1.7312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.287
C1	N3	H6	121.287	C2	C1	N3	180.000
C2	N4	H7	121.287	C2	N4	H8	121.287
H5	N3	H6	117.426	H7	N4	H8	117.426

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)