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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	-187.728621
Energy at 298.15K	-187.722540
HF Energy	-186.868789
Nuclear repulsion energy	102.560229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3880	3880	24.09
2	A	3785	3785	5.11
3	A	2552	2552	0.08
4	A	1833	1833	14.22
5	A	1324	1324	0.03
6	A	871	871	7.34
7	A	669	669	174.47
8	A	498	498	9.94
9	A	397	397	31.22
10	A	247	247	20.61
11	B	3880	3880	23.53
12	B	3786	3786	19.23
13	B	1834	1834	41.66
14	B	1424	1424	96.24
15	B	1325	1325	0.06
16	B	720	720	418.24
17	B	499	499	36.62
18	B	248	248	21.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.596	0.031
C2	-0.002	-0.596	0.031
N3	-0.002	1.950	-0.072
N4	0.002	-1.950	-0.072
H5	-0.332	2.432	0.736
H6	0.842	2.346	-0.423
H7	0.332	-2.432	0.736
H8	-0.842	-2.346	-0.423

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.1926	1.3576	2.5484	1.9939	1.9937	3.1262	3.0946
C2	1.1926		2.5484	1.3576	3.1262	3.0946	1.9939	1.9937
N3	1.3576	2.5484		3.9000	0.9962	0.9964	4.4679	4.3916
N4	2.5484	1.3576	3.9000		4.4679	4.3916	0.9962	0.9964
H5	1.9939	3.1262	0.9962	4.4679		1.6518	4.9084	4.9426
H6	1.9937	3.0946	0.9964	4.3916	1.6518		4.9426	4.9853
H7	3.1262	1.9939	4.4679	0.9962	4.9084	4.9426		1.6518
H8	3.0946	1.9937	4.3916	0.9964	4.9426	4.9853	1.6518

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: CBS-Q

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	175.636	C1	N3	H5	114.925
C1	N3	H6	114.889	C2	C1	N3	175.636
C2	N4	H7	114.925	C2	N4	H8	114.889
H5	N3	H6	111.979	H7	N4	H8	111.979

	hartrees
Energy at 0K	-187.730889
Energy at 298.15K	-187.725173
HF Energy	-186.865381
Nuclear repulsion energy	102.947441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3851	3851	0.00
2	A₁	2501	2501	0.00
3	A₁	1813	1813	0.00
4	A₁	895	895	0.00
5	B₁	541	541	0.00
6	B₂	3854	3854	52.02
7	B₂	1822	1822	66.72
8	B₂	1485	1485	161.69
9	E	3966	3966	45.60
9	E	3966	3966	45.60
10	E	1256	1256	1.14
10	E	1256	1256	1.14
11	E	521	521	4.34
11	E	521	521	4.34
12	E	223	223	29.47
12	E	223	223	29.47
13	E	476i	476i	363.86
13	E	476i	476i	363.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.598
C2	0.000	0.000	-0.598
N3	0.000	0.000	1.948
N4	0.000	0.000	-1.948
H5	0.000	0.862	2.431
H6	0.000	-0.862	2.431
H7	0.862	0.000	-2.431
H8	-0.862	0.000	-2.431

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.1969	1.3496	2.5466	2.0252	2.0252	3.1498	3.1498
C2	1.1969		2.5466	1.3496	3.1498	3.1498	2.0252	2.0252
N3	1.3496	2.5466		3.8962	0.9879	0.9879	4.4632	4.4632
N4	2.5466	1.3496	3.8962		4.4632	4.4632	0.9879	0.9879
H5	2.0252	3.1498	0.9879	4.4632		1.7236	5.0126	5.0126
H6	2.0252	3.1498	0.9879	4.4632	1.7236		5.0126	5.0126
H7	3.1498	2.0252	4.4632	0.9879	5.0126	5.0126		1.7236
H8	3.1498	2.0252	4.4632	0.9879	5.0126	5.0126	1.7236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	119.270
C1	N3	H6	119.270	C2	C1	N3	180.000
C2	N4	H7	119.270	C2	N4	H8	119.270
H5	N3	H6	121.460	H7	N4	H8	121.460

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)