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	hartrees
Energy at 0K	-169.321834
Energy at 298.15K	-169.321171
HF Energy	-168.607513
Nuclear repulsion energy	77.189477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3472	3302	71.21
2	Σ	2424	2306	16.76
3	Σ	2185	2078	2.16
4	Σ	897	853	0.13
5	Π	713	678	35.97
5	Π	713	678	35.97
6	Π	567	539	6.87
6	Π	567	539	6.87
7	Π	244	232	0.23
7	Π	244	232	0.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.894
C2	0.000	0.000	0.744
C3	0.000	0.000	-0.636
C4	0.000	0.000	-1.835
H5	0.000	0.000	-2.893

	N1	C2	C3	C4	H5
N1		1.1499	2.5291	3.7284	4.7867
C2	1.1499		1.3792	2.5784	3.6368
C3	2.5291	1.3792		1.1992	2.2576
C4	3.7284	2.5784	1.1992		1.0584
H5	4.7867	3.6368	2.2576	1.0584

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/aug-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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