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	hartrees
Energy at 0K	-187.101359
Energy at 298.15K	-187.104910
HF Energy	-187.101359
Nuclear repulsion energy	102.589506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3511	34.58
2	A	3460	3427	0.45
3	A	2328	2307	0.21
4	A	1566	1552	2.58
5	A	1114	1104	0.20
6	A	849	841	0.16
7	A	495	490	8.26
8	A	426	422	0.11
9	A	296	293	171.61
10	A	170	168	26.60
11	B	3544	3511	34.06
12	B	3466	3433	4.18
13	B	1576	1561	51.72
14	B	1434	1420	131.47
15	B	1114	1103	0.23
16	B	427	423	1.52
17	B	339	336	239.60
18	B	170	168	27.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.605	0.033
C2	-0.005	-0.605	0.033
N3	-0.005	1.944	-0.068
N4	0.005	-1.944	-0.068
H5	-0.363	2.451	0.739
H6	0.832	2.370	-0.460
H7	0.363	-2.451	0.739
H8	-0.832	-2.370	-0.460

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2096	1.3432	2.5509	2.0110	2.0110	3.1570	3.1298
C2	1.2096		2.5509	1.3432	3.1570	3.1298	2.0110	2.0110
N3	1.3432	2.5509		3.8883	1.0179	1.0181	4.4841	4.4105
N4	2.5509	1.3432	3.8883		4.4841	4.4105	1.0179	1.0181
H5	2.0110	3.1570	1.0179	4.4841		1.6946	4.9562	4.9906
H6	2.0110	3.1298	1.0181	4.4105	1.6946		4.9906	5.0245
H7	3.1570	2.0110	4.4841	1.0179	4.9562	4.9906		1.6946
H8	3.1298	2.0110	4.4105	1.0181	4.9906	5.0245	1.6946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.599	C1	N3	H5	116.118
C1	N3	H6	116.103	C2	C1	N3	175.599
C2	N4	H7	116.118	C2	N4	H8	116.103
H5	N3	H6	112.675	H7	N4	H8	112.675

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: LSDA/aug-cc-pVTZ

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	0.221
2	C	0.221
3	N	-0.436
4	N	-0.436
5	H	0.106
6	H	0.109
7	H	0.106
8	H	0.109

	x	y	z	Total
	0.000	0.000	0.800	0.800
CHELPG
AIM
ESP

	x	y	z
x	5.019	0.115	0.000
y	0.115	11.688	0.000
z	0.000	0.000	5.015

<r²>	96.466
(<r²>)^1/2	9.822

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)