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	hartrees
Energy at 0K	-169.299627
Energy at 298.15K	-169.298844
HF Energy	-168.600868
Nuclear repulsion energy	76.747369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3497	3320	83.69
2	Σ	2251	2137	6.16
3	Σ	2055	1951	3.64
4	Σ	890	845	0.31
5	Π	686	651	38.30
6	Π	686	651	38.30
7	Π	522	496	4.03
8	Π	522	496	4.03
9	Π	233	221	0.26
10	Π	233	221	0.26

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.901
C2	0.000	0.000	0.738
C3	0.000	0.000	-0.632
C4	0.000	0.000	-1.841
H5	0.000	0.000	-2.898

	N1	C2	C3	C4	H5
N1		1.1634	2.5332	3.7425	4.7994
C2	1.1634		1.3698	2.5791	3.6360
C3	2.5332	1.3698		1.2093	2.2662
C4	3.7425	2.5791	1.2093		1.0569
H5	4.7994	3.6360	2.2662	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: MP2=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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