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	hartrees
Energy at 0K	-168.586053
Energy at 298.15K	-168.585575
Nuclear repulsion energy	77.834257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3633	3285	60.80
2	Σ	2642	2389	46.97
3	Σ	2364	2138	2.79
4	Σ	930	841	0.01
5	Π	826	747	39.68
5	Π	826	747	39.68
6	Π	611	553	12.39
6	Π	611	553	12.39
7	Π	265	240	0.05
7	Π	265	240	0.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.879
C2	0.000	0.000	0.749
C3	0.000	0.000	-0.639
C4	0.000	0.000	-1.821
H5	0.000	0.000	-2.878

	N1	C2	C3	C4	H5
N1		1.1300	2.5181	3.7001	4.7564
C2	1.1300		1.3881	2.5701	3.6263
C3	2.5181	1.3881		1.1820	2.2383
C4	3.7001	2.5701	1.1820		1.0563
H5	4.7564	3.6263	2.2383	1.0563

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: HF/6-311G*

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	-0.297
2	C	-0.070
3	C	0.131
4	C	-0.080
5	H	0.316

	x	y	z	Total
	0.000	0.000	-4.054	4.054
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000