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	hartrees
Energy at 0K	-188.056706
Energy at 298.15K	-188.060505
HF Energy	-188.056706
Nuclear repulsion energy	101.710983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3508	32.09
2	A	3545	3418	1.12
3	A	2355	2270	0.34
4	A	1653	1594	8.46
5	A	1181	1138	0.26
6	A	832	802	1.28
7	A	470	453	175.90
8	A	439	423	1.56
9	A	403	389	27.39
10	A	172	166	27.52
11	B	3638	3508	30.94
12	B	3548	3421	9.52
13	B	1656	1597	35.34
14	B	1382	1333	144.30
15	B	1180	1138	0.29
16	B	518	500	308.92
17	B	404	389	24.37
18	B	173	167	28.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.608	0.031
C2	-0.006	-0.608	0.031
N3	-0.006	1.966	-0.067
N4	0.006	-1.966	-0.067
H5	-0.358	2.469	0.739
H6	0.829	2.392	-0.453
H7	0.358	-2.469	0.739
H8	-0.829	-2.392	-0.453

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2156	1.3615	2.5753	2.0238	2.0235	3.1763	3.1507
C2	1.2156		2.5753	1.3615	3.1763	3.1507	2.0238	2.0235
N3	1.3615	2.5753		3.9313	1.0132	1.0134	4.5216	4.4511
N4	2.5753	1.3615	3.9313		4.5216	4.4511	1.0132	1.0134
H5	2.0238	3.1763	1.0132	4.5216		1.6838	4.9889	5.0263
H6	2.0235	3.1507	1.0134	4.4511	1.6838		5.0263	5.0624
H7	3.1763	2.0238	4.5216	1.0132	4.9889	5.0263		1.6838
H8	3.1507	2.0235	4.4511	1.0134	5.0263	5.0624	1.6838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.743	C1	N3	H5	116.137
C1	N3	H6	116.095	C2	C1	N3	175.743
C2	N4	H7	116.137	C2	N4	H8	116.095
H5	N3	H6	112.368	H7	N4	H8	112.368

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B3LYP/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	0.173
2	C	0.173
3	N	-0.777
4	N	-0.777
5	H	0.301
6	H	0.303
7	H	0.301
8	H	0.303

	x	y	z	Total
	0.000	0.000	1.331	1.331
CHELPG
AIM
ESP

	x	y	z
x	3.877	0.118	0.000
y	0.118	9.984	0.000
z	0.000	0.000	3.869

<r²>	98.076
(<r²>)^1/2	9.903

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)