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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	-186.270173
Energy at 298.15K	-186.273531
HF Energy	-185.847633
Nuclear repulsion energy	101.226677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3631	3554
2	A	3525	3450
3	A	2354	2304
4	A	1733	1697
5	A	1196	1171
6	A	816	799
7	A	537	525
8	A	525	514
9	A	253	247
10	A	98	96
11	B	3631	3554
12	B	3531	3456
13	B	1738	1701
14	B	1392	1362
15	B	1196	1171
16	B	536	525
17	B	254	248
18	B	105	103

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	-0.011
N4	0.001	-1.966	-0.011
H5	-0.557	2.492	0.653
H6	0.665	2.485	-0.571
H7	0.557	-2.492	0.653
H8	-0.665	-2.485	-0.571

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2264	1.3528	2.5791	2.0664	2.0661	3.2219	3.2196
C2	1.2264		2.5791	1.3528	3.2219	3.2196	2.0664	2.0661
N3	1.3528	2.5791		3.9318	1.0132	1.0132	4.5416	4.5348
N4	2.5791	1.3528	3.9318		4.5416	4.5348	1.0132	1.0132
H5	2.0664	3.2219	1.0132	4.5416		1.7295	5.1076	5.1264
H6	2.0661	3.2196	1.0132	4.5348	1.7295		5.1264	5.1448
H7	3.2219	2.0664	4.5416	1.0132	5.1076	5.1264		1.7295
H8	3.2196	2.0661	4.5348	1.0132	5.1264	5.1448	1.7295

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP4=FULL/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	179.575	C1	N3	H5	121.039
C1	N3	H6	121.010	C2	C1	N3	179.575
C2	N4	H7	121.039	C2	N4	H8	121.010
H5	N3	H6	117.183	H7	N4	H8	117.183

	hartrees
Energy at 0K	-186.270168
Energy at 298.15K
HF Energy	-185.847854
Nuclear repulsion energy	101.246898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2353	2303
2	A₁	817	800
3	B₁	529	518
4	B₂	1395	1365
5	E	3636	3559
6	E	3636	3558
7	E	3536	3461
8	E	3530	3455
9	E	1737	1700
9	E	1731	1694
10	E	1192	1166
10	E	1191	1165
11	E	538	526
11	E	538	526
12	E	253	248
12	E	251	246
13	E	76i	74i
13	E	76i	74i

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	0.865	2.491
H6	0.000	-0.865	2.491
H7	0.865	0.000	-2.491
H8	-0.865	0.000	-2.491

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2267	1.3518	2.5785	2.0677	2.0677	3.2229	3.2229
C2	1.2267		2.5785	1.3518	3.2229	3.2229	2.0677	2.0677
N3	1.3518	2.5785		3.9304	1.0128	1.0128	4.5397	4.5397
N4	2.5785	1.3518	3.9304		4.5397	4.5397	1.0128	1.0128
H5	2.0677	3.2229	1.0128	4.5397		1.7310	5.1306	5.1306
H6	2.0677	3.2229	1.0128	4.5397	1.7310		5.1306	5.1306
H7	3.2229	2.0677	4.5397	1.0128	5.1306	5.1306		1.7310
H8	3.2229	2.0677	4.5397	1.0128	5.1306	5.1306	1.7310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.291
C1	N3	H6	121.291	C2	C1	N3	180.000
C2	N4	H7	121.291	C2	N4	H8	121.291
H5	N3	H6	117.418	H7	N4	H8	117.418

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)