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	hartrees
Energy at 0K	-169.079098
Energy at 298.15K	-169.078080
HF Energy	-168.539717
Nuclear repulsion energy	75.977376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3510	3310	78.34
2	Σ	2247	2119	9.65
3	Σ	2052	1935	4.99
4	Σ	892	841	0.37
5	Π	589	556	42.40
5	Π	589	556	42.40
6	Π	459	433	6.63
6	Π	459	433	6.63
7	Π	231	218	1.60
7	Π	231	218	1.60

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.921
C2	0.000	0.000	0.744
C3	0.000	0.000	-0.639
C4	0.000	0.000	-1.859
H5	0.000	0.000	-2.927

	N1	C2	C3	C4	H5
N1		1.1769	2.5600	3.7808	4.8488
C2	1.1769		1.3831	2.6039	3.6719
C3	2.5600	1.3831		1.2208	2.2888
C4	3.7808	2.6039	1.2208		1.0680
H5	4.8488	3.6719	2.2888	1.0680

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: MP2/6-31G*

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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