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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	-187.568005
Energy at 298.15K	-187.572131
HF Energy	-186.928241
Nuclear repulsion energy	101.535363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3506	14.90
2	A	3582	3421	2.69
3	A	2427	2318	0.07
4	A	1674	1599	14.69
5	A	1239	1184	0.24
6	A	826	789	19.10
7	A	707	675	95.42
8	A	405	386	1.36
9	A	330	315	35.25
10	A	217	208	15.56
11	B	3671	3506	14.17
12	B	3584	3423	8.28
13	B	1674	1599	31.22
14	B	1352	1292	81.58
15	B	1239	1183	0.21
16	B	766	732	348.29
17	B	405	386	15.88
18	B	218	208	17.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.604	0.048
C2	-0.004	-0.604	0.048
N3	-0.004	1.962	-0.085
N4	0.004	-1.962	-0.085
H5	-0.318	2.453	0.739
H6	0.863	2.345	-0.434
H7	0.318	-2.453	0.739
H8	-0.863	-2.345	-0.434

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2083	1.3647	2.5698	1.9999	2.0000	3.1501	3.1110
C2	1.2083		2.5698	1.3647	3.1501	3.1110	1.9999	2.0000
N3	1.3647	2.5698		3.9245	1.0091	1.0093	4.5032	4.4056
N4	2.5698	1.3647	3.9245		4.5032	4.4056	1.0091	1.0093
H5	1.9999	3.1501	1.0091	4.5032		1.6675	4.9476	4.9691
H6	2.0000	3.1110	1.0093	4.4056	1.6675		4.9691	4.9967
H7	3.1501	1.9999	4.5032	1.0091	4.9476	4.9691		1.6675
H8	3.1110	2.0000	4.4056	1.0093	4.9691	4.9967	1.6675

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: CCD/6-311G**

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	174.355	C1	N3	H5	113.969
C1	N3	H6	113.967	C2	C1	N3	174.355
C2	N4	H7	113.969	C2	N4	H8	113.967
H5	N3	H6	111.414	H7	N4	H8	111.414

	hartrees
Energy at 0K	-187.561849
Energy at 298.15K
HF Energy	-186.925511
Nuclear repulsion energy	102.103627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3681	3516	0.00
2	A₁	2408	2299	0.00
3	A₁	1663	1589	0.00
4	A₁	844	806	0.00
5	B₁	501	479	0.00
6	B₂	3686	3520	45.01
7	B₂	1673	1597	60.27
8	B₂	1428	1364	151.04
9	E	3795	3625	39.21
9	E	3795	3625	39.21
10	E	1152	1100	1.08
10	E	1152	1100	1.08
11	E	438	418	0.14
11	E	438	418	0.14
12	E	198	189	27.72
12	E	198	189	27.72
13	E	551i	527i	267.41
13	E	551i	527i	267.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.606
C2	0.000	0.000	-0.606
N3	0.000	0.000	1.951
N4	0.000	0.000	-1.951
H5	0.000	0.860	2.465
H6	0.000	-0.860	2.465
H7	0.860	0.000	-2.465
H8	-0.860	0.000	-2.465

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2111	1.3450	2.5562	2.0491	2.0491	3.1891	3.1891
C2	1.2111		2.5562	1.3450	3.1891	3.1891	2.0491	2.0491
N3	1.3450	2.5562		3.9012	1.0022	1.0022	4.4990	4.4990
N4	2.5562	1.3450	3.9012		4.4990	4.4990	1.0022	1.0022
H5	2.0491	3.1891	1.0022	4.4990		1.7198	5.0787	5.0787
H6	2.0491	3.1891	1.0022	4.4990	1.7198		5.0787	5.0787
H7	3.1891	2.0491	4.4990	1.0022	5.0787	5.0787		1.7198
H8	3.1891	2.0491	4.4990	1.0022	5.0787	5.0787	1.7198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	120.911
C1	N3	H6	120.911	C2	C1	N3	180.000
C2	N4	H7	120.911	C2	N4	H8	120.911
H5	N3	H6	118.179	H7	N4	H8	118.179

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: CCD/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)