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	hartrees
Energy at 0K	-187.957779
Energy at 298.15K	-187.961905
HF Energy	-187.957779
Nuclear repulsion energy	101.886709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3494	24.78
2	A	3577	3400	4.14
3	A	2435	2314	0.13
4	A	1652	1570	11.72
5	A	1197	1137	0.27
6	A	843	801	2.22
7	A	568	539	156.99
8	A	437	416	10.90
9	A	414	393	24.90
10	A	223	212	19.20
11	B	3676	3494	24.38
12	B	3580	3402	15.55
13	B	1655	1573	39.89
14	B	1394	1325	107.13
15	B	1197	1137	0.31
16	B	621	590	372.23
17	B	436	415	29.54
18	B	223	212	21.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.606	0.031
C2	-0.005	-0.606	0.031
N3	-0.005	1.960	-0.071
N4	0.005	-1.960	-0.071
H5	-0.339	2.448	0.749
H6	0.845	2.368	-0.437
H7	0.339	-2.448	0.749
H8	-0.845	-2.368	-0.437

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2111	1.3583	2.5675	2.0076	2.0074	3.1550	3.1274
C2	1.2111		2.5675	1.3583	3.1550	3.1274	2.0076	2.0074
N3	1.3583	2.5675		3.9200	1.0112	1.0113	4.4972	4.4235
N4	2.5675	1.3583	3.9200		4.4972	4.4235	1.0112	1.0113
H5	2.0076	3.1550	1.0112	4.4972		1.6781	4.9437	4.9855
H6	2.0074	3.1274	1.0113	4.4235	1.6781		4.9855	5.0277
H7	3.1550	2.0076	4.4972	1.0112	4.9437	4.9855		1.6781
H8	3.1274	2.0074	4.4235	1.0113	4.9855	5.0277	1.6781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.616	C1	N3	H5	115.047
C1	N3	H6	115.019	C2	C1	N3	175.616
C2	N4	H7	115.047	C2	N4	H8	115.019
H5	N3	H6	112.140	H7	N4	H8	112.140

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: M06-2X/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	0.184
2	C	0.184
3	N	-0.766
4	N	-0.766
5	H	0.290
6	H	0.292
7	H	0.290
8	H	0.292

	x	y	z	Total
	0.000	0.000	1.649	1.649
CHELPG
AIM
ESP

	x	y	z
x	2.715	0.263	0.000
y	0.263	8.721	0.000
z	0.000	0.000	2.711

<r²>	96.958
(<r²>)^1/2	9.847

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)