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	hartrees
Energy at 0K	-186.960747
Energy at 298.15K	-186.965179
HF Energy	-186.960747
Nuclear repulsion energy	103.010258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3865	3504	36.41
2	A	3773	3420	3.11
3	A	2527	2290	0.09
4	A	1789	1622	10.62
5	A	1309	1186	0.62
6	A	866	785	5.53
7	A	644	584	124.91
8	A	515	467	20.58
9	A	389	352	22.57
10	A	250	227	26.12
11	B	3866	3504	35.34
12	B	3774	3420	30.96
13	B	1790	1623	41.75
14	B	1412	1280	120.27
15	B	1309	1186	0.63
16	B	693	628	302.57
17	B	522	473	45.40
18	B	250	227	27.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.591	0.048
C2	-0.000	-0.591	0.048
N3	-0.000	1.938	-0.081
N4	0.000	-1.938	-0.081
H5	-0.330	2.432	0.716
H6	0.844	2.322	-0.437
H7	0.330	-2.432	0.716
H8	-0.844	-2.322	-0.437

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.1827	1.3525	2.5324	1.9855	1.9857	3.1135	3.0719
C2	1.1827		2.5324	1.3525	3.1135	3.0719	1.9855	1.9857
N3	1.3525	2.5324		3.8755	0.9938	0.9939	4.4537	4.3573
N4	2.5324	1.3525	3.8755		4.4537	4.3573	0.9938	0.9939
H5	1.9855	3.1135	0.9938	4.4537		1.6494	4.9078	4.9185
H6	1.9857	3.0719	0.9939	4.3573	1.6494		4.9185	4.9416
H7	3.1135	1.9855	4.4537	0.9938	4.9078	4.9185		1.6494
H8	3.0719	1.9857	4.3573	0.9939	4.9185	4.9416	1.6494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.550	C1	N3	H5	114.749
C1	N3	H6	114.751	C2	C1	N3	174.550
C2	N4	H7	114.749	C2	N4	H8	114.751
H5	N3	H6	112.159	H7	N4	H8	112.159

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: HF/Def2TZVPP

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	0.017
2	C	0.017
3	N	-0.401
4	N	-0.401
5	H	0.190
6	H	0.193
7	H	0.190
8	H	0.193

	x	y	z	Total
	0.000	0.000	1.482	1.482
CHELPG
AIM
ESP

	x	y	z
x	3.830	0.149	0.000
y	0.149	8.544	0.000
z	0.000	0.000	3.827

<r²>	95.792
(<r²>)^1/2	9.787

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)