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	hartrees
Energy at 0K	-169.250735
Energy at 298.15K	-169.249930
HF Energy	-168.606461
Nuclear repulsion energy	76.818286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3471	3318	72.34
2	Σ	2393	2288	15.82
3	Σ	2164	2069	2.04
4	Σ	883	844	0.14
5	Π	703	672	37.35
5	Π	703	672	37.35
6	Π	509	487	5.35
6	Π	509	487	5.35
7	Π	226	216	0.21
7	Π	226	216	0.21

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.902
C2	0.000	0.000	0.748
C3	0.000	0.000	-0.640
C4	0.000	0.000	-1.844
H5	0.000	0.000	-2.906

	N1	C2	C3	C4	H5
N1		1.1540	2.5420	3.7459	4.8088
C2	1.1540		1.3881	2.5919	3.6548
C3	2.5420	1.3881		1.2039	2.2667
C4	3.7459	2.5919	1.2039		1.0629
H5	4.8088	3.6548	2.2667	1.0629

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: CCSD/aug-cc-pVTZ

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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