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	hartrees
Energy at 0K	-188.043731
Energy at 298.15K	-188.047659
HF Energy	-188.043731
Nuclear repulsion energy	101.668682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3446	9.36
2	A	3506	3361	1.98
3	A	2369	2271	0.32
4	A	1664	1595	9.60
5	A	1197	1147	0.15
6	A	831	797	2.87
7	A	565	542	149.37
8	A	417	400	20.53
9	A	396	380	7.57
10	A	181	174	19.71
11	B	3594	3446	8.78
12	B	3509	3364	3.66
13	B	1664	1595	17.10
14	B	1385	1328	94.96
15	B	1197	1148	0.18
16	B	626	600	369.34
17	B	394	378	16.97
18	B	182	175	21.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.609	0.043
C2	-0.004	-0.609	0.043
N3	-0.004	1.962	-0.078
N4	0.004	-1.962	-0.078
H5	-0.337	2.466	0.736
H6	0.848	2.368	-0.447
H7	0.337	-2.466	0.736
H8	-0.848	-2.368	-0.447

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2177	1.3585	2.5736	2.0113	2.0116	3.1692	3.1350
C2	1.2177		2.5736	1.3585	3.1692	3.1350	2.0113	2.0116
N3	1.3585	2.5736		3.9238	1.0138	1.0140	4.5147	4.4268
N4	2.5736	1.3585	3.9238		4.5147	4.4268	1.0138	1.0140
H5	2.0113	3.1692	1.0138	4.5147		1.6780	4.9770	5.0024
H6	2.0116	3.1350	1.0140	4.4268	1.6780		5.0024	5.0308
H7	3.1692	2.0113	4.5147	1.0138	4.9770	5.0024		1.6780
H8	3.1350	2.0116	4.4268	1.0140	5.0024	5.0308	1.6780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.847	C1	N3	H5	115.193
C1	N3	H6	115.198	C2	C1	N3	174.847
C2	N4	H7	115.193	C2	N4	H8	115.198
H5	N3	H6	111.687	H7	N4	H8	111.687

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: TPSSh/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.212
2	C	0.212
3	N	-0.771
4	N	-0.771
5	H	0.278
6	H	0.280
7	H	0.278
8	H	0.280

	x	y	z	Total
	0.000	0.000	1.585	1.585
CHELPG
AIM
ESP

	x	y	z
x	2.763	0.279	0.000
y	0.279	9.208	0.000
z	0.000	0.000	2.756

<r²>	97.234
(<r²>)^1/2	9.861

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)