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	hartrees
Energy at 0K	-187.850254
Energy at 298.15K	-187.854132
HF Energy	-187.850254
Nuclear repulsion energy	102.044119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3522	37.33
2	A	3589	3427	1.51
3	A	2384	2277	0.34
4	A	1656	1581	8.37
5	A	1184	1131	0.35
6	A	848	810	0.92
7	A	468	447	154.68
8	A	445	425	0.39
9	A	414	396	53.27
10	A	188	179	29.02
11	B	3689	3522	36.10
12	B	3593	3430	13.70
13	B	1661	1586	44.31
14	B	1414	1350	144.34
15	B	1184	1130	0.39
16	B	513	490	300.93
17	B	419	400	35.01
18	B	188	180	30.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.607	0.037
C2	-0.005	-0.607	0.037
N3	-0.005	1.958	-0.071
N4	0.005	-1.958	-0.071
H5	-0.353	2.462	0.733
H6	0.834	2.374	-0.454
H7	0.353	-2.462	0.733
H8	-0.834	-2.374	-0.454

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2144	1.3551	2.5674	2.0130	2.0128	3.1661	3.1359
C2	1.2144		2.5674	1.3551	3.1661	3.1359	2.0130	2.0128
N3	1.3551	2.5674		3.9158	1.0111	1.0113	4.5064	4.4276
N4	2.5674	1.3551	3.9158		4.5064	4.4276	1.0111	1.0113
H5	2.0130	3.1661	1.0111	4.5064		1.6809	4.9736	5.0028
H6	2.0128	3.1359	1.0113	4.4276	1.6809		5.0028	5.0331
H7	3.1661	2.0130	4.5064	1.0111	4.9736	5.0028		1.6809
H8	3.1359	2.0128	4.4276	1.0113	5.0028	5.0331	1.6809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.360	C1	N3	H5	115.824
C1	N3	H6	115.788	C2	C1	N3	175.360
C2	N4	H7	115.824	C2	N4	H8	115.788
H5	N3	H6	112.434	H7	N4	H8	112.434

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: HSEh1PBE/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	0.149
2	C	0.149
3	N	-0.774
4	N	-0.774
5	H	0.312
6	H	0.314
7	H	0.312
8	H	0.314

	x	y	z	Total
	0.000	0.000	1.324	1.324
CHELPG
AIM
ESP

	x	y	z
x	3.771	0.111	0.000
y	0.111	9.846	0.000
z	0.000	0.000	3.765

<r²>	97.320
(<r²>)^1/2	9.865

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)