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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	-186.228162
Energy at 298.15K	-186.231294
HF Energy	-185.848776
Nuclear repulsion energy	101.466827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3507	24.90
2	A	3576	3402	0.02
3	A	2410	2293	0.00
4	A	1750	1665	0.05
5	A	1207	1149	4.68
6	A	826	786	0.03
7	A	546	520	12.42
8	A	513	488	0.28
9	A	262	249	18.91
10	A	32	31	414.05
11	B	3686	3507	24.90
12	B	3581	3407	39.63
13	B	1755	1670	48.37
14	B	1413	1344	127.60
15	B	1207	1149	4.68
16	B	546	520	12.35
17	B	262	249	18.88
18	B	35	33	416.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.611	-0.006
C2	-0.007	-0.611	-0.006
N3	-0.007	1.983	-0.039
N4	0.007	-1.983	-0.039
H5	-0.397	2.475	0.763
H6	0.794	2.454	-0.458
H7	0.397	-2.475	0.763
H8	-0.794	-2.454	-0.458

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2212	1.3732	2.5940	2.0567	2.0553	3.2037	3.1999
C2	1.2212		2.5940	1.3732	3.2037	3.1999	2.0567	2.0553
N3	1.3732	2.5940		3.9665	1.0187	1.0190	4.5477	4.5264
N4	2.5940	1.3732	3.9665		4.5477	4.5264	1.0187	1.0190
H5	2.0567	3.2037	1.0187	4.5477		1.7063	5.0132	5.0938
H6	2.0553	3.1999	1.0190	4.5264	1.7063		5.0938	5.1590
H7	3.2037	2.0567	4.5477	1.0187	5.0132	5.0938		1.7063
H8	3.1999	2.0553	4.5264	1.0190	5.0938	5.1590	1.7063

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP2/3-21G*

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	178.190	C1	N3	H5	117.844
C1	N3	H6	117.684	C2	C1	N3	178.190
C2	N4	H7	117.844	C2	N4	H8	117.684
H5	N3	H6	113.724	H7	N4	H8	113.724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3576	3402	0.00
2	A₁	2410	2292	0.00
3	A₁	1750	1665	0.00
4	A₁	826	786	0.00
5	B₁	513	488	0.00
6	B₂	3582	3407	39.83
7	B₂	1755	1670	48.48
8	B₂	1413	1344	127.87
9	E	3687	3507	25.00
9	E	3687	3507	25.00
10	E	1207	1148	4.70
10	E	1207	1148	4.70
11	E	546	520	12.39
11	E	546	520	12.39
12	E	262	249	18.88
12	E	262	249	18.88
13	E	30i	29i	415.26
13	E	30i	29i	415.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
N3	0.000	0.000	1.961
N4	0.000	0.000	-1.961
H5	0.000	0.864	2.485
H6	0.000	-0.864	2.485
H7	0.864	0.000	-2.485
H8	-0.864	0.000	-2.485

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2228	1.3499	2.5727	2.0632	2.0632	3.2146	3.2146
C2	1.2228		2.5727	1.3499	3.2146	3.2146	2.0632	2.0632
N3	1.3499	2.5727		3.9226	1.0102	1.0102	4.5295	4.5295
N4	2.5727	1.3499	3.9226		4.5295	4.5295	1.0102	1.0102
H5	2.0632	3.2146	1.0102	4.5295		1.7276	5.1180	5.1180
H6	2.0632	3.2146	1.0102	4.5295	1.7276		5.1180	5.1180
H7	3.2146	2.0632	4.5295	1.0102	5.1180	5.1180		1.7276
H8	3.2146	2.0632	4.5295	1.0102	5.1180	5.1180	1.7276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.229
C1	N3	H6	121.229	C2	C1	N3	180.000
C2	N4	H7	121.229	C2	N4	H8	121.229
H5	N3	H6	117.542	H7	N4	H8	117.542

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)