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	hartrees
Energy at 0K	-168.567241
Energy at 298.15K	-168.566901
Nuclear repulsion energy	76.906354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3489	3353	74.78
2	Σ	2394	2301	20.06
3	Σ	2183	2099	1.00
4	Σ	914	878	0.00
5	Π	848	815	13.89
5	Π	848	815	13.89
6	Π	730	702	38.52
6	Π	730	702	38.52
7	Π	269	258	0.30
7	Π	269	258	0.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.902
C2	0.000	0.000	0.732
C3	0.000	0.000	-0.629
C4	0.000	0.000	-1.838
H5	0.000	0.000	-2.902

	N1	C2	C3	C4	H5
N1		1.1702	2.5312	3.7403	4.8045
C2	1.1702		1.3610	2.5701	3.6343
C3	2.5312	1.3610		1.2091	2.2733
C4	3.7403	2.5701	1.2091		1.0643
H5	4.8045	3.6343	2.2733	1.0643

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: B3PW91/3-21G

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	-0.484
2	C	0.155
3	C	0.257
4	C	-0.250
5	H	0.323

	x	y	z	Total
	0.000	0.000	-3.634	3.634
CHELPG
AIM
ESP

<r²>	73.199
(<r²>)^1/2	8.556