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	hartrees
Energy at 0K	-187.846245
Energy at 298.15K	-187.850163
HF Energy	-187.649873
Nuclear repulsion energy	101.630296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3665	14.31
2	A	3569	3569	2.55
3	A	2383	2383	0.12
4	A	1677	1677	11.23
5	A	1214	1214	0.08
6	A	828	828	4.35
7	A	608	608	142.23
8	A	389	389	6.53
9	A	378	378	25.31
10	A	186	186	15.92
11	B	3665	3665	13.74
12	B	3572	3572	5.62
13	B	1677	1677	23.91
14	B	1381	1381	88.00
15	B	1214	1214	0.11
16	B	663	663	375.33
17	B	373	373	17.47
18	B	183	183	16.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.608	0.035
C2	-0.006	-0.608	0.035
N3	-0.006	1.964	-0.074
N4	0.006	-1.964	-0.074
H5	-0.334	2.455	0.746
H6	0.845	2.371	-0.435
H7	0.334	-2.455	0.746
H8	-0.845	-2.371	-0.435

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2164	1.3606	2.5749	2.0083	2.0084	3.1620	3.1340
C2	1.2164		2.5749	1.3606	3.1620	3.1340	2.0083	2.0084
N3	1.3606	2.5749		3.9288	1.0102	1.0104	4.5080	4.4308
N4	2.5749	1.3606	3.9288		4.5080	4.4308	1.0102	1.0104
H5	2.0083	3.1620	1.0102	4.5080		1.6714	4.9560	4.9951
H6	2.0084	3.1340	1.0104	4.4308	1.6714		4.9951	5.0346
H7	3.1620	2.0083	4.5080	1.0102	4.9560	4.9951		1.6714
H8	3.1340	2.0084	4.4308	1.0104	4.9951	5.0346	1.6714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.298	C1	N3	H5	114.995
C1	N3	H6	114.984	C2	C1	N3	175.298
C2	N4	H7	114.995	C2	N4	H8	114.984
H5	N3	H6	111.620	H7	N4	H8	111.620

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B2PLYP/6-31G**

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	0.180
2	C	0.180
3	N	-0.725
4	N	-0.725
5	H	0.272
6	H	0.274
7	H	0.272
8	H	0.274

	x	y	z	Total
	0.000	0.000	1.688	1.688
CHELPG
AIM
ESP

	x	y	z
x	2.740	0.435	0.000
y	0.435	8.684	0.000
z	0.000	0.000	2.719

<r²>	97.527
(<r²>)^1/2	9.876

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)