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	hartrees
Energy at 0K	-186.909856
Energy at 298.15K	-186.914214
HF Energy	-186.909856
Nuclear repulsion energy	102.459971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3863	3518	36.14
2	A	3765	3428	2.19
3	A	2538	2311	0.06
4	A	1772	1613	10.18
5	A	1301	1184	1.16
6	A	863	786	4.79
7	A	643	586	120.50
8	A	485	442	12.27
9	A	378	344	24.63
10	A	240	218	24.05
11	B	3863	3518	35.17
12	B	3765	3429	26.38
13	B	1773	1614	41.35
14	B	1412	1286	116.57
15	B	1300	1184	1.14
16	B	697	635	284.58
17	B	490	446	30.46
18	B	240	218	25.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.597	0.047
C2	-0.001	-0.597	0.047
N3	-0.001	1.949	-0.081
N4	0.001	-1.949	-0.081
H5	-0.333	2.444	0.721
H6	0.848	2.337	-0.437
H7	0.333	-2.444	0.721
H8	-0.848	-2.337	-0.437

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.1949	1.3575	2.5496	1.9936	1.9939	3.1327	3.0926
C2	1.1949		2.5496	1.3575	3.1327	3.0926	1.9936	1.9939
N3	1.3575	2.5496		3.8978	0.9988	0.9990	4.4779	4.3828
N4	2.5496	1.3575	3.8978		4.4779	4.3828	0.9988	0.9990
H5	1.9936	3.1327	0.9988	4.4779		1.6566	4.9330	4.9456
H6	1.9939	3.0926	0.9990	4.3828	1.6566		4.9456	4.9714
H7	3.1327	1.9936	4.4779	0.9988	4.9330	4.9456		1.6566
H8	3.0926	1.9939	4.3828	0.9990	4.9456	4.9714	1.6566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.565	C1	N3	H5	114.718
C1	N3	H6	114.731	C2	C1	N3	174.565
C2	N4	H7	114.718	C2	N4	H8	114.731
H5	N3	H6	112.035	H7	N4	H8	112.035

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: HF/aug-cc-pVDZ

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	0.171
2	C	0.171
3	N	-0.201
4	N	-0.201
5	H	0.014
6	H	0.017
7	H	0.014
8	H	0.017

	x	y	z	Total
	0.000	0.000	1.512	1.512
CHELPG
AIM
ESP

	x	y	z
x	4.461	0.134	0.000
y	0.134	9.005	0.000
z	0.000	0.000	4.455

<r²>	96.858
(<r²>)^1/2	9.842

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)