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	hartrees
Energy at 0K	-168.006485
Energy at 298.15K	-168.005783
HF Energy	-167.604026
Nuclear repulsion energy	75.827780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3474	3317	61.32
2	Σ	2229	2129	4.23
3	Σ	2013	1922	4.43
4	Σ	859	821	0.50
5	Π	674	643	10.03
5	Π	674	643	10.03
6	Π	642	613	37.83
6	Π	642	613	37.83
7	Π	220	210	0.03
7	Π	220	210	0.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.931
C2	0.000	0.000	0.739
C3	0.000	0.000	-0.640
C4	0.000	0.000	-1.864
H5	0.000	0.000	-2.930

	N1	C2	C3	C4	H5
N1		1.1928	2.5713	3.7955	4.8610
C2	1.1928		1.3784	2.6026	3.6682
C3	2.5713	1.3784		1.2242	2.2897
C4	3.7955	2.6026	1.2242		1.0655
H5	4.8610	3.6682	2.2897	1.0655

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/3-21G

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	-0.505
2	C	0.298
3	C	-0.019
4	C	-0.168
5	H	0.394

<r²>	75.302
(<r²>)^1/2	8.678