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	hartrees
Energy at 0K	-169.301384
Energy at 298.15K	-169.300664
HF Energy	-168.605777
Nuclear repulsion energy	77.149485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3499	3317	71.68
2	Σ	2420	2294	15.09
3	Σ	2186	2073	2.69
4	Σ	891	845	0.14
5	Π	731	693	37.00
5	Π	731	693	37.00
6	Π	533	505	6.39
6	Π	533	505	6.39
7	Π	236	224	0.20
7	Π	236	224	0.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.895
C2	0.000	0.000	0.743
C3	0.000	0.000	-0.636
C4	0.000	0.000	-1.836
H5	0.000	0.000	-2.892

	N1	C2	C3	C4	H5
N1		1.1513	2.5310	3.7302	4.7871
C2	1.1513		1.3797	2.5789	3.6358
C3	2.5310	1.3797		1.1992	2.2561
C4	3.7302	2.5789	1.1992		1.0569
H5	4.7871	3.6358	2.2561	1.0569

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: CCSD=FULL/cc-pVTZ

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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