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	hartrees
Energy at 0K	-169.211290
Energy at 298.15K	-169.210403
HF Energy	-168.576832
Nuclear repulsion energy	76.247821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3483	3299	74.25
2	Σ	2237	2119	6.13
3	Σ	2033	1925	5.43
4	Σ	884	837	0.24
5	Π	605	573	44.73
5	Π	605	573	44.73
6	Π	524	496	0.63
6	Π	524	496	0.63
7	Π	231	219	0.40
7	Π	231	219	0.40

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.919
C2	0.000	0.000	0.739
C3	0.000	0.000	-0.635
C4	0.000	0.000	-1.855
H5	0.000	0.000	-2.921

	N1	C2	C3	C4	H5
N1		1.1798	2.5539	3.7742	4.8402
C2	1.1798		1.3741	2.5944	3.6604
C3	2.5539	1.3741		1.2203	2.2863
C4	3.7742	2.5944	1.2203		1.0660
H5	4.8402	3.6604	2.2863	1.0660

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=FULL/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	-0.301
2	C	-0.104
3	C	0.187
4	C	-0.104
5	H	0.322

<r²>	0.000
(<r²>)^1/2	0.000