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	hartrees
Energy at 0K	-169.080543
Energy at 298.15K	-169.079602
HF Energy	-168.545400
Nuclear repulsion energy	76.378324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3497	3310	63.56
2	Σ	2420	2290	14.36
3	Σ	2192	2075	3.45
4	Σ	894	847	0.15
5	Π	616	583	49.09
6	Π	616	583	49.09
7	Π	480	455	1.04
8	Π	480	455	1.04
9	Π	235	223	1.16
10	Π	235	223	1.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.915
C2	0.000	0.000	0.750
C3	0.000	0.000	-0.643
C4	0.000	0.000	-1.854
H5	0.000	0.000	-2.925

	N1	C2	C3	C4	H5
N1		1.1648	2.5583	3.7695	4.8397
C2	1.1648		1.3935	2.6047	3.6749
C3	2.5583	1.3935		1.2113	2.2814
C4	3.7695	2.6047	1.2113		1.0702
H5	4.8397	3.6749	2.2814	1.0702

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: CCD/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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