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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	-187.575067
Energy at 298.15K	-187.579137
HF Energy	-186.927769
Nuclear repulsion energy	101.409116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3489	13.73
2	A	3569	3405	2.38
3	A	2388	2278	0.05
4	A	1671	1594	14.41
5	A	1235	1178	0.27
6	A	820	783	18.10
7	A	700	668	96.40
8	A	393	375	1.16
9	A	339	324	34.92
10	A	205	196	15.58
11	B	3656	3489	13.03
12	B	3570	3407	6.84
13	B	1670	1593	28.25
14	B	1349	1287	77.38
15	B	1234	1178	0.24
16	B	761	726	345.76
17	B	392	374	16.00
18	B	205	196	17.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.606	0.047
C2	-0.004	-0.606	0.047
N3	-0.004	1.965	-0.084
N4	0.004	-1.965	-0.084
H5	-0.319	2.455	0.741
H6	0.862	2.349	-0.434
H7	0.319	-2.455	0.741
H8	-0.862	-2.349	-0.434

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2120	1.3653	2.5743	2.0016	2.0017	3.1549	3.1169
C2	1.2120		2.5743	1.3653	3.1549	3.1169	2.0016	2.0017
N3	1.3653	2.5743		3.9300	1.0097	1.0099	4.5082	4.4129
N4	2.5743	1.3653	3.9300		4.5082	4.4129	1.0097	1.0099
H5	2.0016	3.1549	1.0097	4.5082		1.6689	4.9521	4.9761
H6	2.0017	3.1169	1.0099	4.4129	1.6689		4.9761	5.0052
H7	3.1549	2.0016	4.5082	1.0097	4.9521	4.9761		1.6689
H8	3.1169	2.0017	4.4129	1.0099	4.9761	5.0052	1.6689

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: QCISD/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	174.473	C1	N3	H5	114.031
C1	N3	H6	114.029	C2	C1	N3	174.473
C2	N4	H7	114.031	C2	N4	H8	114.029
H5	N3	H6	111.447	H7	N4	H8	111.447

	hartrees
Energy at 0K	-187.569071
Energy at 298.15K
HF Energy	-186.924983
Nuclear repulsion energy	101.964278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3666	3498	0.00
2	A₁	2361	2253	0.00
3	A₁	1660	1584	0.00
4	A₁	839	800	0.00
5	B₁	511	487	0.00
6	B₂	3671	3502	40.72
7	B₂	1669	1592	53.17
8	B₂	1425	1360	143.43
9	E	3779	3606	36.71
9	E	3779	3606	36.71
10	E	1148	1095	0.99
10	E	1148	1095	0.99
11	E	425	405	0.30
11	E	425	405	0.30
12	E	179	171	28.42
12	E	179	171	28.42
13	E	546i	521i	264.31
13	E	546i	521i	264.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
N3	0.000	0.000	1.953
N4	0.000	0.000	-1.953
H5	0.000	0.860	2.469
H6	0.000	-0.860	2.469
H7	0.860	0.000	-2.469
H8	-0.860	0.000	-2.469

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2159	1.3453	2.5612	2.0501	2.0501	3.1948	3.1948
C2	1.2159		2.5612	1.3453	3.1948	3.1948	2.0501	2.0501
N3	1.3453	2.5612		3.9065	1.0030	1.0030	4.5050	4.5050
N4	2.5612	1.3453	3.9065		4.5050	4.5050	1.0030	1.0030
H5	2.0501	3.1948	1.0030	4.5050		1.7208	5.0854	5.0854
H6	2.0501	3.1948	1.0030	4.5050	1.7208		5.0854	5.0854
H7	3.1948	2.0501	4.5050	1.0030	5.0854	5.0854		1.7208
H8	3.1948	2.0501	4.5050	1.0030	5.0854	5.0854	1.7208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	120.930
C1	N3	H6	120.930	C2	C1	N3	180.000
C2	N4	H7	120.930	C2	N4	H8	120.930
H5	N3	H6	118.139	H7	N4	H8	118.139

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

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

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)