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	hartrees
Energy at 0K	-169.087062
Energy at 298.15K	-169.086091
HF Energy	-168.544803
Nuclear repulsion energy	76.285552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3490	3295	61.92
2	Σ	2401	2267	16.82
3	Σ	2175	2054	3.66
4	Σ	890	841	0.18
5	Π	610	576	47.44
5	Π	610	576	47.44
6	Π	472	446	1.38
6	Π	472	446	1.38
7	Π	232	219	1.14
7	Π	232	219	1.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.917
C2	0.000	0.000	0.751
C3	0.000	0.000	-0.643
C4	0.000	0.000	-1.856
H5	0.000	0.000	-2.927

	N1	C2	C3	C4	H5
N1		1.1665	2.5604	3.7735	4.8439
C2	1.1665		1.3939	2.6070	3.6774
C3	2.5604	1.3939		1.2131	2.2835
C4	3.7735	2.6070	1.2131		1.0704
H5	4.8439	3.6774	2.2835	1.0704

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/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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