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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	-184.730964
Energy at 298.15K	-184.734701
HF Energy	-184.485238
Nuclear repulsion energy	98.189824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3303	2.48
2	A	3604	3142	3.35
3	A	2543	2217	0.12
4	A	1875	1635	6.90
5	A	1396	1217	1.49
6	A	1069	932	23.25
7	A	736	642	1.79
8	A	372	324	0.05
9	A	231	202	1.75
10	A	146	127	63.02
11	B	3788	3303	1.68
12	B	3606	3144	3.50
13	B	1870	1630	11.38
14	B	1394	1215	0.79
15	B	1346	1173	5.91
16	B	1021	891	167.26
17	B	382	333	11.87
18	B	234	204	11.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.609	0.032
C2	-0.007	-0.609	0.032
N3	-0.007	2.010	-0.081
N4	0.007	-2.010	-0.081
H5	-0.308	2.500	0.794
H6	0.897	2.414	-0.422
H7	0.308	-2.500	0.794
H8	-0.897	-2.414	-0.422

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2179	1.4054	2.6210	2.0630	2.0637	3.2151	3.1880
C2	1.2179		2.6210	1.4054	3.2151	3.1880	2.0630	2.0637
N3	1.4054	2.6210		4.0194	1.0473	1.0473	4.6046	4.5256
N4	2.6210	1.4054	4.0194		4.6046	4.5256	1.0473	1.0473
H5	2.0630	3.2151	1.0473	4.6046		1.7142	5.0378	5.0968
H6	2.0637	3.1880	1.0473	4.5256	1.7142		5.0968	5.1513
H7	3.2151	2.0630	4.6046	1.0473	5.0378	5.0968		1.7142
H8	3.1880	2.0637	4.5256	1.0473	5.0968	5.1513	1.7142

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP2/STO-3G

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	175.235	C1	N3	H5	113.712
C1	N3	H6	113.775	C2	C1	N3	175.235
C2	N4	H7	113.712	C2	N4	H8	113.775
H5	N3	H6	109.846	H7	N4	H8	109.846

	hartrees
Energy at 0K	-184.704832
Energy at 298.15K
HF Energy	-184.479859
Nuclear repulsion energy	100.162862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3840	3348	0.00
2	A₁	2714	2366	0.00
3	A₁	1793	1563	0.00
4	A₁	841	733	0.00
5	B₁	419	365	0.00
6	B₂	3851	3357	40.63
7	B₂	1803	1572	8.35
8	B₂	1480	1291	74.19
9	E	4043	3525	6.01
9	E	4043	3525	6.01
10	E	1212	1057	1.77
10	E	1212	1057	1.77
11	E	410	357	0.09
11	E	410	357	0.09
12	E	237	206	9.13
12	E	237	206	9.13
13	E	770i	672i	316.23
13	E	770i	672i	316.23

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	1.986
N4	0.000	0.000	-1.986
H5	0.000	0.879	2.522
H6	0.000	-0.879	2.522
H7	0.879	0.000	-2.522
H8	-0.879	0.000	-2.522

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2138	1.3790	2.5928	2.1070	2.1070	3.2498	3.2498
C2	1.2138		2.5928	1.3790	3.2498	3.2498	2.1070	2.1070
N3	1.3790	2.5928		3.9718	1.0297	1.0297	4.5925	4.5925
N4	2.5928	1.3790	3.9718		4.5925	4.5925	1.0297	1.0297
H5	2.1070	3.2498	1.0297	4.5925		1.7587	5.1944	5.1944
H6	2.1070	3.2498	1.0297	4.5925	1.7587		5.1944	5.1944
H7	3.2498	2.1070	4.5925	1.0297	5.1944	5.1944		1.7587
H8	3.2498	2.1070	4.5925	1.0297	5.1944	5.1944	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.355
C1	N3	H6	121.355	C2	C1	N3	180.000
C2	N4	H7	121.355	C2	N4	H8	121.355
H5	N3	H6	117.290	H7	N4	H8	117.290

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)