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	hartrees
Energy at 0K	-169.177570
Energy at 298.15K	-169.176708
HF Energy	-168.558342
Nuclear repulsion energy	76.408081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3526	3330	92.58
2	Σ	2249	2124	8.73
3	Σ	2053	1939	5.48
4	Σ	889	840	0.22
5	Π	635	600	40.06
6	Π	635	600	40.06
7	Π	517	489	1.48
8	Π	517	489	1.48
9	Π	230	217	0.69
10	Π	230	217	0.69

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.910
C2	0.000	0.000	0.740
C3	0.000	0.000	-0.634
C4	0.000	0.000	-1.849
H5	0.000	0.000	-2.911

	N1	C2	C3	C4	H5
N1		1.1693	2.5440	3.7584	4.8206
C2	1.1693		1.3747	2.5891	3.6514
C3	2.5440	1.3747		1.2144	2.2767
C4	3.7584	2.5891	1.2144		1.0623
H5	4.8206	3.6514	2.2767	1.0623

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: MP2/6-31G(2df,p)

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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