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	hartrees
Energy at 0K	-188.059572
Energy at 298.15K	-188.063495
HF Energy	-188.059572
Nuclear repulsion energy	102.531822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3506	28.69
2	A	3584	3419	2.26
3	A	2387	2277	0.50
4	A	1661	1585	7.79
5	A	1192	1137	0.37
6	A	846	807	0.99
7	A	464	443	99.63
8	A	453	432	2.11
9	A	417	398	104.46
10	A	194	185	28.69
11	B	3675	3506	27.56
12	B	3588	3423	11.40
13	B	1665	1588	41.01
14	B	1412	1347	136.02
15	B	1191	1137	0.43
16	B	501	478	274.25
17	B	432	412	62.15
18	B	194	186	29.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.602	0.052
C2	-0.002	-0.602	0.052
N3	-0.002	1.946	-0.080
N4	0.002	-1.946	-0.080
H5	-0.351	2.462	0.713
H6	0.838	2.350	-0.465
H7	0.351	-2.462	0.713
H8	-0.838	-2.350	-0.465

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2046	1.3500	2.5516	2.0051	2.0048	3.1542	3.1126
C2	1.2046		2.5516	1.3500	3.1542	3.1126	2.0051	2.0048
N3	1.3500	2.5516		3.8918	1.0081	1.0084	4.4925	4.3934
N4	2.5516	1.3500	3.8918		4.4925	4.3934	1.0081	1.0084
H5	2.0051	3.1542	1.0081	4.4925		1.6772	4.9738	4.9778
H6	2.0048	3.1126	1.0084	4.3934	1.6772		4.9778	4.9897
H7	3.1542	2.0051	4.4925	1.0081	4.9738	4.9778		1.6772
H8	3.1126	2.0048	4.3934	1.0084	4.9778	4.9897	1.6772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.407	C1	N3	H5	115.727
C1	N3	H6	115.685	C2	C1	N3	174.407
C2	N4	H7	115.727	C2	N4	H8	115.685
H5	N3	H6	112.554	H7	N4	H8	112.554

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: mPW1PW91/TZVP

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	-0.158
2	C	-0.158
3	N	-0.328
4	N	-0.328
5	H	0.242
6	H	0.243
7	H	0.242
8	H	0.243

	x	y	z	Total
	0.000	0.000	1.245	1.245
CHELPG
AIM
ESP

	x	y	z
x	3.469	0.132	0.000
y	0.132	9.663	0.000
z	0.000	0.000	3.461

<r²>	96.324
(<r²>)^1/2	9.814

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)