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	hartrees
Energy at 0K	-166.728782
Energy at 298.15K	-166.727794
HF Energy	-166.398133
Nuclear repulsion energy	74.518580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3640	3640	93.67
2	Σ	2390	2390	0.28
3	Σ	2197	2197	39.76
4	Σ	855	855	1.19
5	Π	745	745	10.01
5	Π	745	745	10.01
6	Π	537	537	1.77
6	Π	537	537	1.77
7	Π	225	225	0.80
7	Π	225	225	0.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.971
C2	0.000	0.000	0.761
C3	0.000	0.000	-0.672
C4	0.000	0.000	-1.891
H5	0.000	0.000	-2.980

	N1	C2	C3	C4	H5
N1		1.2105	2.6436	3.8623	4.9515
C2	1.2105		1.4330	2.6517	3.7410
C3	2.6436	1.4330		1.2187	2.3080
C4	3.8623	2.6517	1.2187		1.0893
H5	4.9515	3.7410	2.3080	1.0893

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: CCD/STO-3G

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	-0.139
2	C	0.080
3	C	-0.025
4	C	-0.050
5	H	0.133

<r²>	76.425
(<r²>)^1/2	8.742