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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	-33.101324
Energy at 298.15K	-33.105300
HF Energy	-32.553993
Nuclear repulsion energy	53.931183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3463	21.18
2	A	3543	3364	4.16
3	A	2372	2252	0.64
4	A	1692	1606	21.97
5	A	1236	1174	0.00
6	A	818	776	43.29
7	A	722	686	76.09
8	A	362	344	1.02
9	A	310	294	47.94
10	A	210	200	17.40
11	B	3647	3463	20.12
12	B	3545	3366	15.14
13	B	1690	1604	35.32
14	B	1337	1269	83.85
15	B	1235	1172	0.00
16	B	796	755	369.15
17	B	359	341	17.15
18	B	213	202	22.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.630	0.026
C2	-0.006	-0.630	0.026
N3	-0.006	2.005	-0.072
N4	0.006	-2.005	-0.072
H5	-0.320	2.482	0.772
H6	0.862	2.408	-0.424
H7	0.320	-2.482	0.772
H8	-0.862	-2.408	-0.424

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2598	1.3782	2.6363	2.0238	2.0240	3.2160	3.1911
C2	1.2598		2.6363	1.3782	3.2160	3.1911	2.0238	2.0240
N3	1.3782	2.6363		4.0093	1.0196	1.0199	4.5773	4.5086
N4	2.6363	1.3782	4.0093		4.5773	4.5086	1.0196	1.0199
H5	2.0238	3.2160	1.0196	4.5773		1.6835	5.0059	5.0635
H6	2.0240	3.1911	1.0199	4.5086	1.6835		5.0635	5.1152
H7	3.2160	2.0238	4.5773	1.0196	5.0059	5.0635		1.6835
H8	3.1911	2.0240	4.5086	1.0199	5.0635	5.1152	1.6835

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP2/CEP-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	175.823	C1	N3	H5	114.298
C1	N3	H6	114.302	C2	C1	N3	175.823
C2	N4	H7	114.298	C2	N4	H8	114.302
H5	N3	H6	111.271	H7	N4	H8	111.271

	hartrees
Energy at 0K	-33.093870
Energy at 298.15K
HF Energy	-32.549877
Nuclear repulsion energy	54.176322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3644	3459	0.00
2	A₁	2394	2273	0.00
3	A₁	1659	1575	0.00
4	A₁	825	783	0.00
5	B₁	495	470	0.00
6	B₂	3648	3463	65.57
7	B₂	1665	1580	58.00
8	B₂	1424	1352	161.45
9	E	3769	3578	55.03
9	E	3769	3578	55.03
10	E	1131	1074	3.50
10	E	1131	1074	3.50
11	E	374	355	5.64
11	E	374	355	5.64
12	E	145	138	29.98
12	E	145	138	29.98
13	E	566i	537i	312.09
13	E	566i	537i	312.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.628
C2	0.000	0.000	-0.628
N3	0.000	0.000	1.988
N4	0.000	0.000	-1.988
H5	0.000	0.870	2.510
H6	0.000	-0.870	2.510
H7	0.870	0.000	-2.510
H8	-0.870	0.000	-2.510

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2563	1.3596	2.6160	2.0727	2.0727	3.2560	3.2560
C2	1.2563		2.6160	1.3596	3.2560	3.2560	2.0727	2.0727
N3	1.3596	2.6160		3.9756	1.0141	1.0141	4.5807	4.5807
N4	2.6160	1.3596	3.9756		4.5807	4.5807	1.0141	1.0141
H5	2.0727	3.2560	1.0141	4.5807		1.7392	5.1677	5.1677
H6	2.0727	3.2560	1.0141	4.5807	1.7392		5.1677	5.1677
H7	3.2560	2.0727	4.5807	1.0141	5.1677	5.1677		1.7392
H8	3.2560	2.0727	4.5807	1.0141	5.1677	5.1677	1.7392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	120.965
C1	N3	H6	120.965	C2	C1	N3	180.000
C2	N4	H7	120.965	C2	N4	H8	120.965
H5	N3	H6	118.071	H7	N4	H8	118.071

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)