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	hartrees
Energy at 0K	-186.871072
Energy at 298.15K	-186.875509
HF Energy	-186.871072
Nuclear repulsion energy	102.628930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3476	25.85
2	A	3773	3390	5.86
3	A	2558	2298	0.04
4	A	1825	1640	14.53
5	A	1327	1193	0.02
6	A	876	787	9.21
7	A	684	614	166.53
8	A	505	454	8.56
9	A	391	351	32.27
10	A	251	225	20.14
11	B	3869	3476	25.15
12	B	3774	3391	21.24
13	B	1826	1641	44.07
14	B	1428	1283	93.91
15	B	1328	1193	0.04
16	B	736	662	413.51
17	B	506	455	35.42
18	B	252	226	21.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.595	-0.010
C2	-0.006	-0.595	-0.010
N3	-0.006	1.951	-0.049
N4	0.006	-1.951	-0.049
H5	-0.322	2.391	0.788
H6	0.837	2.365	-0.387
H7	0.322	-2.391	0.788
H8	-0.837	-2.365	-0.387

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.1893	1.3567	2.5456	1.9929	1.9916	3.1067	3.0999
C2	1.1893		2.5456	1.3567	3.1067	3.0999	1.9929	1.9916
N3	1.3567	2.5456		3.9014	0.9977	0.9979	4.4340	4.4076
N4	2.5456	1.3567	3.9014		4.4340	4.4076	0.9977	0.9979
H5	1.9929	3.1067	0.9977	4.4340		1.6514	4.8256	4.9258
H6	1.9916	3.0999	0.9979	4.4076	1.6514		4.9258	5.0165
H7	3.1067	1.9929	4.4340	0.9977	4.8256	4.9258		1.6514
H8	3.0999	1.9916	4.4076	0.9979	4.9258	5.0165	1.6514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	178.038	C1	N3	H5	114.802
C1	N3	H6	114.661	C2	C1	N3	178.038
C2	N4	H7	114.802	C2	N4	H8	114.661
H5	N3	H6	111.687	H7	N4	H8	111.687

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: HF/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	0.170
2	C	0.170
3	N	-0.919
4	N	-0.919
5	H	0.373
6	H	0.375
7	H	0.373
8	H	0.375

	x	y	z	Total
	0.000	0.000	1.803	1.803
CHELPG
AIM
ESP

	x	y	z
x	2.579	0.231	0.000
y	0.231	7.733	0.000
z	0.000	0.000	2.582

<r²>	96.139
(<r²>)^1/2	9.805

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)