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	hartrees
Energy at 0K	-169.635096
Energy at 298.15K	-169.634375
HF Energy	-169.635096
Nuclear repulsion energy	77.210144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3469	3349	89.20
2	Σ	2380	2297	26.30
3	Σ	2181	2106	0.34
4	Σ	907	875	0.00
5	Π	699	675	42.77
5	Π	699	675	42.77
6	Π	543	525	7.05
6	Π	543	525	7.05
7	Π	240	231	0.06
7	Π	240	231	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.893
C2	0.000	0.000	0.740
C3	0.000	0.000	-0.632
C4	0.000	0.000	-1.834
H5	0.000	0.000	-2.897

	N1	C2	C3	C4	H5
N1		1.1534	2.5254	3.7269	4.7905
C2	1.1534		1.3720	2.5735	3.6371
C3	2.5254	1.3720		1.2015	2.2651
C4	3.7269	2.5735	1.2015		1.0636
H5	4.7905	3.6371	2.2651	1.0636

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: B3LYP/TZVP

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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