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	hartrees
Energy at 0K	-168.585756
Energy at 298.15K	-168.584972
Nuclear repulsion energy	76.997224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3426	3371	107.90
2	Σ	2340	2303	20.76
3	Σ	2135	2101	1.57
4	Σ	918	903	0.02
5	Π	634	624	41.65
5	Π	634	624	41.65
6	Π	553	544	4.16
6	Π	553	544	4.16
7	Π	238	234	0.36
7	Π	238	234	0.36

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.898
C2	0.000	0.000	0.730
C3	0.000	0.000	-0.624
C4	0.000	0.000	-1.836
H5	0.000	0.000	-2.909

	N1	C2	C3	C4	H5
N1		1.1683	2.5225	3.7338	4.8074
C2	1.1683		1.3542	2.5656	3.6392
C3	2.5225	1.3542		1.2113	2.2849
C4	3.7338	2.5656	1.2113		1.0736
H5	4.8074	3.6392	2.2849	1.0736

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: LSDA/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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Number	Element	Mulliken
1	N	-0.308
2	C	0.224
3	C	0.282
4	C	-0.461
5	H	0.264

	x	y	z	Total
	0.000	0.000	-3.787	3.787
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000