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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	-187.721335
Energy at 298.15K	-187.715200
HF Energy	-186.871072
Nuclear repulsion energy	102.629084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3645	25.85
2	A	3773	3555	5.86
3	A	2558	2410	0.04
4	A	1825	1720	14.53
5	A	1327	1251	0.02
6	A	876	825	9.21
7	A	684	644	166.53
8	A	505	476	8.56
9	A	391	368	32.27
10	A	251	236	20.14
11	B	3869	3646	25.15
12	B	3774	3556	21.24
13	B	1826	1721	44.07
14	B	1428	1345	93.91
15	B	1328	1251	0.04
16	B	736	694	413.51
17	B	506	477	35.42
18	B	252	237	21.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.609	0.038
C2	-0.006	-0.609	0.038
N3	-0.006	1.969	-0.078
N4	0.006	-1.969	-0.078
H5	-0.324	2.459	0.750
H6	0.854	2.369	-0.433
H7	0.324	-2.459	0.750
H8	-0.854	-2.369	-0.433

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2188	1.3642	2.5805	2.0089	2.0089	3.1654	3.1355
C2	1.2188		2.5805	1.3642	3.1654	3.1355	2.0089	2.0089
N3	1.3642	2.5805		3.9371	1.0133	1.0135	4.5160	4.4335
N4	2.5805	1.3642	3.9371		4.5160	4.4335	1.0133	1.0135
H5	2.0089	3.1654	1.0133	4.5160		1.6724	4.9597	4.9982
H6	2.0089	3.1355	1.0135	4.4335	1.6724		4.9982	5.0360
H7	3.1654	2.0089	4.5160	1.0133	4.9597	4.9982		1.6724
H8	3.1355	2.0089	4.4335	1.0135	4.9982	5.0360	1.6724

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: G2

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	175.408	C1	N3	H5	114.768
C1	N3	H6	114.723	C2	C1	N3	175.408
C2	N4	H7	114.768	C2	N4	H8	114.723
H5	N3	H6	111.718	H7	N4	H8	111.718

	hartrees
Energy at 0K	-187.723546
Energy at 298.15K	-187.717804
HF Energy	-186.867258
Nuclear repulsion energy	103.045407

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: G2

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)