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	hartrees
Energy at 0K	-169.367533
Energy at 298.15K	-169.366743
Nuclear repulsion energy	76.226652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3418	3371	86.22
2	Σ	2296	2264	20.43
3	Σ	2109	2080	0.53
4	Σ	901	889	0.00
5	Π	609	601	46.69
5	Π	609	601	46.69
6	Π	553	545	0.77
6	Π	553	545	0.77
7	Π	250	247	0.52
7	Π	250	247	0.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.918
C2	0.000	0.000	0.738
C3	0.000	0.000	-0.632
C4	0.000	0.000	-1.855
H5	0.000	0.000	-2.929

	N1	C2	C3	C4	H5
N1		1.1809	2.5507	3.7735	4.8477
C2	1.1809		1.3698	2.5926	3.6669
C3	2.5507	1.3698		1.2228	2.2970
C4	3.7735	2.5926	1.2228		1.0742
H5	4.8477	3.6669	2.2970	1.0742

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: PBEPBE/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	-0.474
2	C	0.085
3	C	0.654
4	C	-0.476
5	H	0.211

	x	y	z	Total
	0.000	0.000	-3.740	3.740
CHELPG
AIM
ESP

<r²>	74.023
(<r²>)^1/2	8.604