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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	-186.235090
Energy at 298.15K	-186.238237
HF Energy	-185.848834
Nuclear repulsion energy	101.479883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3495	25.00
2	A	3577	3391	0.00
3	A	2410	2285	0.00
4	A	1750	1659	0.00
5	A	1207	1144	4.74
6	A	826	783	0.00
7	A	544	515	12.43
8	A	514	487	0.00
9	A	261	248	18.86
10	A	39	37	415.22
11	B	3687	3495	25.00
12	B	3582	3396	39.91
13	B	1755	1664	48.68
14	B	1413	1340	127.98
15	B	1207	1144	4.74
16	B	544	515	12.43
17	B	261	248	18.86
18	B	39	37	415.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.610	-0.006
C2	-0.007	-0.610	-0.006
N3	-0.007	1.983	-0.039
N4	0.007	-1.983	-0.039
H5	-0.398	2.474	0.763
H6	0.793	2.455	-0.458
H7	0.398	-2.474	0.763
H8	-0.793	-2.455	-0.458

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2210	1.3730	2.5937	2.0567	2.0552	3.2034	3.1998
C2	1.2210		2.5937	1.3730	3.2034	3.1998	2.0567	2.0552
N3	1.3730	2.5937		3.9661	1.0186	1.0189	4.5470	4.5263
N4	2.5937	1.3730	3.9661		4.5470	4.5263	1.0186	1.0189
H5	2.0567	3.2034	1.0186	4.5470		1.7063	5.0124	5.0935
H6	2.0552	3.1998	1.0189	4.5263	1.7063		5.0935	5.1591
H7	3.2034	2.0567	4.5470	1.0186	5.0124	5.0935		1.7063
H8	3.1998	2.0552	4.5263	1.0189	5.0935	5.1591	1.7063

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP2=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	178.198	C1	N3	H5	117.858
C1	N3	H6	117.697	C2	C1	N3	178.198
C2	N4	H7	117.858	C2	N4	H8	117.697
H5	N3	H6	113.736	H7	N4	H8	113.736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3577	3391	0.00
2	A₁	2410	2285	0.00
3	A₁	1750	1659	0.00
4	A₁	826	783	0.00
5	B₁	514	487	0.00
6	B₂	3582	3396	39.93
7	B₂	1755	1664	48.67
8	B₂	1413	1340	127.99
9	E	3687	3496	25.03
9	E	3687	3496	25.03
10	E	1207	1144	4.74
10	E	1207	1144	4.74
11	E	544	516	12.45
11	E	544	516	12.45
12	E	261	248	18.67
12	E	261	248	18.67
13	E	32	30	415.42
13	E	32	30	415.42

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	1.961
N4	0.000	0.000	-1.961
H5	0.000	0.864	2.485
H6	0.000	-0.864	2.485
H7	0.864	0.000	-2.485
H8	-0.864	0.000	-2.485

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2226	1.3498	2.5724	2.0630	2.0630	3.2143	3.2143
C2	1.2226		2.5724	1.3498	3.2143	3.2143	2.0630	2.0630
N3	1.3498	2.5724		3.9222	1.0101	1.0101	4.5290	4.5290
N4	2.5724	1.3498	3.9222		4.5290	4.5290	1.0101	1.0101
H5	2.0630	3.2143	1.0101	4.5290		1.7274	5.1176	5.1176
H6	2.0630	3.2143	1.0101	4.5290	1.7274		5.1176	5.1176
H7	3.2143	2.0630	4.5290	1.0101	5.1176	5.1176		1.7274
H8	3.2143	2.0630	4.5290	1.0101	5.1176	5.1176	1.7274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.232
C1	N3	H6	121.232	C2	C1	N3	180.000
C2	N4	H7	121.232	C2	N4	H8	121.232
H5	N3	H6	117.536	H7	N4	H8	117.536

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)