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	hartrees
Energy at 0K	-169.363385
Energy at 298.15K	-169.362704
HF Energy	-169.363385
Nuclear repulsion energy	76.830028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3508	3333	78.39
2	Σ	2421	2300	29.79
3	Σ	2208	2098	1.47
4	Σ	920	875	0.00
5	Π	674	640	49.71
5	Π	674	640	49.71
6	Π	575	546	1.78
6	Π	575	546	1.78
7	Π	256	244	0.47
7	Π	256	244	0.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.903
C2	0.000	0.000	0.739
C3	0.000	0.000	-0.633
C4	0.000	0.000	-1.841
H5	0.000	0.000	-2.910

	N1	C2	C3	C4	H5
N1		1.1641	2.5359	3.7445	4.8131
C2	1.1641		1.3718	2.5803	3.6489
C3	2.5359	1.3718		1.2086	2.2772
C4	3.7445	2.5803	1.2086		1.0686
H5	4.8131	3.6489	2.2772	1.0686

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: PBE1PBE/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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