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	hartrees
Energy at 0K	-167.949830
Energy at 298.15K	-167.949313
Nuclear repulsion energy	76.820254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3521	3280	60.36
2	Σ	2474	2305	14.37
3	Σ	2235	2082	1.95
4	Σ	898	836	0.02
5	Π	754	702	39.48
5	Π	754	702	39.48
6	Π	686	639	10.90
6	Π	686	639	10.90
7	Π	241	225	0.02
7	Π	241	225	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.904
C2	0.000	0.000	0.743
C3	0.000	0.000	-0.638
C4	0.000	0.000	-1.842
H5	0.000	0.000	-2.905

	N1	C2	C3	C4	H5
N1		1.1619	2.5424	3.7467	4.8093
C2	1.1619		1.3804	2.5848	3.6474
C3	2.5424	1.3804		1.2043	2.2669
C4	3.7467	2.5848	1.2043		1.0626
H5	4.8093	3.6474	2.2669	1.0626

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: CID/3-21G

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	-0.497
2	C	0.314
3	C	-0.016
4	C	-0.191
5	H	0.391

<r²>	73.926
(<r²>)^1/2	8.598