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	hartrees
Energy at 0K	-169.136714
Energy at 298.15K	-169.135769
HF Energy	-168.576484
Nuclear repulsion energy	76.179948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3481	3308	74.17
2	Σ	2231	2120	6.10
3	Σ	2028	1927	5.44
4	Σ	881	837	0.24
5	Π	599	569	44.17
5	Π	599	569	44.17
6	Π	504	479	1.06
6	Π	504	479	1.06
7	Π	223	212	0.48
7	Π	223	212	0.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.914
C2	0.000	0.000	0.744
C3	0.000	0.000	-0.636
C4	0.000	0.000	-1.854
H5	0.000	0.000	-2.920

	N1	C2	C3	C4	H5
N1		1.1696	2.5505	3.7683	4.8341
C2	1.1696		1.3808	2.5987	3.6644
C3	2.5505	1.3808		1.2178	2.2836
C4	3.7683	2.5987	1.2178		1.0658
H5	4.8341	3.6644	2.2836	1.0658

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: MP2/6-311G*

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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