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	hartrees
Energy at 0K	-169.014655
Energy at 298.15K	-169.013947
HF Energy	-168.547787
Nuclear repulsion energy	76.887097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3576	3310	68.58
2	Σ	2511	2324	30.23
3	Σ	2271	2103	3.13
4	Σ	917	849	0.04
5	Π	692	640	51.57
5	Π	692	640	51.57
6	Π	547	507	0.95
6	Π	547	507	0.95
7	Π	254	235	0.71
7	Π	254	235	0.71

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.903
C2	0.000	0.000	0.746
C3	0.000	0.000	-0.641
C4	0.000	0.000	-1.841
H5	0.000	0.000	-2.905

	N1	C2	C3	C4	H5
N1		1.1567	2.5436	3.7438	4.8079
C2	1.1567		1.3870	2.5872	3.6512
C3	2.5436	1.3870		1.2002	2.2642
C4	3.7438	2.5872	1.2002		1.0640
H5	4.8079	3.6512	2.2642	1.0640

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	180.000		C2	C3	C4	180.000
C3	C4	H5	180.000

All results from a given calculation for HCCCN (Cyanoacetylene)

using model chemistry: CISD/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	N	-0.444
2	C	0.235
3	C	0.295
4	C	-0.430
5	H	0.344

<r²>	73.641
(<r²>)^1/2	8.581