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	hartrees
Energy at 0K	-169.209803
Energy at 298.15K	-169.209271
HF Energy	-168.559807
Nuclear repulsion energy	76.690059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3537	3324	92.28
2	Σ	2274	2137	8.63
3	Σ	2069	1945	5.61
4	Σ	898	844	0.17
5	Π	728	685	7.01
6	Π	728	685	7.01
7	Π	653	614	35.08
8	Π	653	614	35.08
9	Π	256	240	0.28
10	Π	256	240	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.903
C2	0.000	0.000	0.737
C3	0.000	0.000	-0.631
C4	0.000	0.000	-1.842
H5	0.000	0.000	-2.903

	N1	C2	C3	C4	H5
N1		1.1654	2.5341	3.7448	4.8056
C2	1.1654		1.3687	2.5794	3.6402
C3	2.5341	1.3687		1.2108	2.2715
C4	3.7448	2.5794	1.2108		1.0607
H5	4.8056	3.6402	2.2715	1.0607

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/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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