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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	-187.584978
Energy at 298.15K	-187.589044
HF Energy	-186.899329
Nuclear repulsion energy	101.755295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3482	27.65
2	A	3588	3389	4.51
3	A	2412	2278	0.10
4	A	1665	1573	12.25
5	A	1218	1150	0.00
6	A	827	781	12.96
7	A	673	636	96.93
8	A	398	376	2.19
9	A	328	309	31.98
10	A	216	204	14.07
11	B	3687	3482	26.35
12	B	3591	3391	21.97
13	B	1664	1572	26.56
14	B	1371	1295	81.27
15	B	1218	1150	0.00
16	B	728	688	338.36
17	B	399	377	14.97
18	B	217	205	16.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.606	0.054
C2	-0.003	-0.606	0.054
N3	-0.003	1.956	-0.088
N4	0.003	-1.956	-0.088
H5	-0.314	2.455	0.731
H6	0.862	2.339	-0.437
H7	0.314	-2.455	0.731
H8	-0.862	-2.339	-0.437

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2125	1.3573	2.5663	1.9945	1.9952	3.1510	3.1085
C2	1.2125		2.5663	1.3573	3.1510	3.1085	1.9945	1.9952
N3	1.3573	2.5663		3.9123	1.0083	1.0084	4.4981	4.3938
N4	2.5663	1.3573	3.9123		4.4981	4.3938	1.0083	1.0084
H5	1.9945	3.1510	1.0083	4.4981		1.6620	4.9508	4.9646
H6	1.9952	3.1085	1.0084	4.3938	1.6620		4.9646	4.9852
H7	3.1510	1.9945	4.4981	1.0083	4.9508	4.9646		1.6620
H8	3.1085	1.9952	4.3938	1.0084	4.9646	4.9852	1.6620

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP2/6-31G(2df,p)

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	173.975	C1	N3	H5	114.135
C1	N3	H6	114.182	C2	C1	N3	173.975
C2	N4	H7	114.135	C2	N4	H8	114.182
H5	N3	H6	110.996	H7	N4	H8	110.996

	hartrees
Energy at 0K	-187.579690
Energy at 298.15K
HF Energy	-186.896346
Nuclear repulsion energy	102.357665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3684	3479	0.00
2	A₁	2430	2295	0.00
3	A₁	1650	1558	0.00
4	A₁	845	799	0.00
5	B₁	490	463	0.00
6	B₂	3689	3484	69.73
7	B₂	1657	1565	53.04
8	B₂	1445	1365	134.29
9	E	3806	3595	52.82
9	E	3806	3595	52.82
10	E	1143	1079	1.47
10	E	1143	1079	1.47
11	E	418	395	0.93
11	E	418	395	0.93
12	E	190	179	24.60
12	E	190	179	24.60
13	E	514i	485i	243.37
13	E	514i	485i	243.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
N3	0.000	0.000	1.944
N4	0.000	0.000	-1.944
H5	0.000	0.857	2.463
H6	0.000	-0.857	2.463
H7	0.857	0.000	-2.463
H8	-0.857	0.000	-2.463

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2142	1.3371	2.5513	2.0438	2.0438	3.1870	3.1870
C2	1.2142		2.5513	1.3371	3.1870	3.1870	2.0438	2.0438
N3	1.3371	2.5513		3.8884	1.0013	1.0013	4.4893	4.4893
N4	2.5513	1.3371	3.8884		4.4893	4.4893	1.0013	1.0013
H5	2.0438	3.1870	1.0013	4.4893		1.7133	5.0721	5.0721
H6	2.0438	3.1870	1.0013	4.4893	1.7133		5.0721	5.0721
H7	3.1870	2.0438	4.4893	1.0013	5.0721	5.0721		1.7133
H8	3.1870	2.0438	4.4893	1.0013	5.0721	5.0721	1.7133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.184
C1	N3	H6	121.184	C2	C1	N3	180.000
C2	N4	H7	121.184	C2	N4	H8	121.184
H5	N3	H6	117.632	H7	N4	H8	117.632

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)