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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	-187.164987
Energy at 298.15K	-187.167936
HF Energy	-186.806135
Nuclear repulsion energy	101.498043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3588	29.05
2	A	3710	3479	0.00
3	A	2434	2283	0.00
4	A	1775	1665	0.00
5	A	1234	1158	6.08
6	A	847	794	0.00
7	A	502	471	0.00
8	A	292	274	56.23
9	A	283	266	420.97
10	A	97	91	47.25
11	B	3826	3588	29.07
12	B	3711	3480	34.63
13	B	1781	1670	66.62
14	B	1431	1342	125.97
15	B	1234	1158	6.09
16	B	292	274	57.68
17	B	283	265	419.19
18	B	96	90	47.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.608	-0.028
C2	-0.031	-0.608	-0.028
N3	0.031	1.985	-0.022
N4	-0.031	-1.985	-0.022
H5	-0.369	2.466	0.772
H6	0.809	2.469	-0.450
H7	0.369	-2.466	0.772
H8	-0.809	-2.469	-0.450

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2167	1.3774	2.5933	2.0621	2.0605	3.1934	3.2166
C2	1.2167		2.5933	1.3774	3.1934	3.2166	2.0621	2.0605
N3	1.3774	2.5933		3.9704	1.0105	1.0106	4.5333	4.5522
N4	2.5933	1.3774	3.9704		4.5333	4.5522	1.0105	1.0106
H5	2.0621	3.1934	1.0105	4.5333		1.6967	4.9860	5.1021
H6	2.0605	3.2166	1.0106	4.5522	1.6967		5.1021	5.1955
H7	3.1934	2.0621	4.5333	1.0105	4.9860	5.1021		1.6967
H8	3.2166	2.0605	4.5522	1.0106	5.1021	5.1955	1.6967

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: CISD/6-31G

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	177.037	C1	N3	H5	118.636
C1	N3	H6	118.469	C2	C1	N3	177.037
C2	N4	H7	118.636	C2	N4	H8	118.469
H5	N3	H6	114.173	H7	N4	H8	114.173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3709	3479	0.00
2	A₁	2434	2283	0.00
3	A₁	1775	1665	0.00
4	A₁	847	794	0.00
5	B₁	502	471	0.00
6	B₂	3711	3480	34.62
7	B₂	1781	1670	66.62
8	B₂	1431	1342	125.98
9	E	3826	3588	29.05
9	E	3826	3588	29.05
10	E	1235	1158	6.08
10	E	1235	1158	6.08
11	E	292	274	66.98
11	E	292	274	66.98
12	E	284	266	410.10
12	E	284	266	410.10
13	E	97	91	47.19
13	E	97	91	47.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
N3	0.000	0.000	1.965
N4	0.000	0.000	-1.965
H5	0.000	0.857	2.484
H6	0.000	-0.857	2.484
H7	0.857	0.000	-2.484
H8	-0.857	0.000	-2.484

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2183	1.3557	2.5741	2.0614	2.0614	3.2096	3.2096
C2	1.2183		2.5741	1.3557	3.2096	3.2096	2.0614	2.0614
N3	1.3557	2.5741		3.9298	1.0020	1.0020	4.5306	4.5306
N4	2.5741	1.3557	3.9298		4.5306	4.5306	1.0020	1.0020
H5	2.0614	3.2096	1.0020	4.5306		1.7142	5.1136	5.1136
H6	2.0614	3.2096	1.0020	4.5306	1.7142		5.1136	5.1136
H7	3.2096	2.0614	4.5306	1.0020	5.1136	5.1136		1.7142
H8	3.2096	2.0614	4.5306	1.0020	5.1136	5.1136	1.7142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.196
C1	N3	H6	121.196	C2	C1	N3	180.000
C2	N4	H7	121.196	C2	N4	H8	121.196
H5	N3	H6	117.607	H7	N4	H8	117.607

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)