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	hartrees
Energy at 0K	-166.715656
Energy at 298.15K	-166.714655
HF Energy	-166.389716
Nuclear repulsion energy	74.058895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3717	3241	128.00
2	Σ	2273	1982	9.61
3	Σ	1992	1737	43.98
4	Σ	841	733	2.84
5	Π	739	644	12.51
5	Π	739	644	12.51
6	Π	537	469	1.35
6	Π	537	469	1.35
7	Π	225	196	0.57
7	Π	225	196	0.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.987
C2	0.000	0.000	0.753
C3	0.000	0.000	-0.673
C4	0.000	0.000	-1.900
H5	0.000	0.000	-2.983

	N1	C2	C3	C4	H5
N1		1.2336	2.6600	3.8865	4.9701
C2	1.2336		1.4264	2.6529	3.7364
C3	2.6600	1.4264		1.2266	2.3101
C4	3.8865	2.6529	1.2266		1.0835
H5	4.9701	3.7364	2.3101	1.0835

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/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	-0.132
2	C	0.075
3	C	-0.026
4	C	-0.050
5	H	0.133

<r²>	77.009
(<r²>)^1/2	8.775