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	hartrees
Energy at 0K	-27.174929
Energy at 298.15K	-27.174433
HF Energy	-26.634494
Nuclear repulsion energy	36.001036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3474	3310	73.15
2	Σ	2181	2078	8.14
3	Σ	1995	1901	2.89
4	Σ	867	826	0.47
5	Π	802	765	49.74
5	Π	802	765	49.74
6	Π	594	566	20.01
6	Π	594	566	20.01
7	Π	279	266	0.05
7	Π	279	266	0.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.937
C2	0.000	0.000	0.744
C3	0.000	0.000	-0.643
C4	0.000	0.000	-1.871
H5	0.000	0.000	-2.941

	N1	C2	C3	C4	H5
N1		1.1932	2.5806	3.8088	4.8780
C2	1.1932		1.3874	2.6156	3.6848
C3	2.5806	1.3874		1.2282	2.2974
C4	3.8088	2.6156	1.2282		1.0692
H5	4.8780	3.6848	2.2974	1.0692

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/CEP-121G*

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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Number	Element	Mulliken
1	N	-0.021
2	C	-0.315
3	C	0.711
4	C	-0.857
5	H	0.482

<r²>	0.000
(<r²>)^1/2	0.000