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	hartrees
Energy at 0K	-187.031002
Energy at 298.15K	-187.034144
HF Energy	-187.031002
Nuclear repulsion energy	102.010437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3580	3526	44.50
2	A	3485	3433	0.52
3	A	2334	2299	0.12
4	A	1575	1551	2.25
5	A	1104	1087	3.19
6	A	855	843	0.03
7	A	521	513	6.48
8	A	403	397	0.63
9	A	206	203	235.33
10	A	132	130	38.21
11	B	3580	3526	43.97
12	B	3492	3440	12.15
13	B	1591	1567	72.31
14	B	1446	1425	132.02
15	B	1103	1087	3.19
16	B	402	396	0.49
17	B	243	239	286.37
18	B	132	130	34.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.611	0.013
C2	-0.008	-0.611	0.013
N3	-0.008	1.959	-0.056
N4	0.008	-1.959	-0.056
H5	-0.371	2.451	0.762
H6	0.823	2.403	-0.449
H7	0.371	-2.451	0.762
H8	-0.823	-2.403	-0.449

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2224	1.3494	2.5707	2.0226	2.0220	3.1734	3.1610
C2	1.2224		2.5707	1.3494	3.1734	3.1610	2.0226	2.0220
N3	1.3494	2.5707		3.9174	1.0211	1.0213	4.5011	4.4549
N4	2.5707	1.3494	3.9174		4.5011	4.4549	1.0211	1.0213
H5	2.0226	3.1734	1.0211	4.5011		1.7009	4.9583	5.0237
H6	2.0220	3.1610	1.0213	4.4549	1.7009		5.0237	5.0807
H7	3.1734	2.0226	4.5011	1.0211	4.9583	5.0237		1.7009
H8	3.1610	2.0220	4.4549	1.0213	5.0237	5.0807	1.7009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	176.709	C1	N3	H5	116.448
C1	N3	H6	116.377	C2	C1	N3	176.709
C2	N4	H7	116.448	C2	N4	H8	116.377
H5	N3	H6	112.779	H7	N4	H8	112.779

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: LSDA/6-31+G**

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	0.177
2	C	0.177
3	N	-0.821
4	N	-0.821
5	H	0.321
6	H	0.322
7	H	0.321
8	H	0.322

	x	y	z	Total
	0.000	0.000	0.724	0.724
CHELPG
AIM
ESP

	x	y	z
x	3.857	0.156	0.000
y	0.156	10.806	0.000
z	0.000	0.000	3.851

<r²>	97.405
(<r²>)^1/2	9.869

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)