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	hartrees
Energy at 0K	-169.082971
Energy at 298.15K
HF Energy	-168.548590
Nuclear repulsion energy	76.612675

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.911
C2	0.000	0.000	0.749
C3	0.000	0.000	-0.642
C4	0.000	0.000	-1.851
H5	0.000	0.000	-2.913

	N1	C2	C3	C4	H5
N1		1.1614	2.5525	3.7615	4.8240
C2	1.1614		1.3911	2.6001	3.6626
C3	2.5525	1.3911		1.2090	2.2715
C4	3.7615	2.6001	1.2090		1.0625
H5	4.8240	3.6626	2.2715	1.0625

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: MP3/6-31+G**

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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