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	hartrees
Energy at 0K	-536.290420
Energy at 298.15K	-536.290042
HF Energy	-535.775577
Nuclear repulsion energy	74.305903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3498	3348	86.11
2	Σ	2213	2118	30.78
3	Σ	761	728	8.02
4	Π	662	633	41.89
4	Π	662	633	41.89
5	Π	347	332	4.66
5	Π	347	332	4.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.818
C2	0.000	0.000	-0.618
Cl3	0.000	0.000	1.029
H4	0.000	0.000	-2.879

	C1	C2	Cl3	H4
C1		1.2006	2.8472	1.0606
C2	1.2006		1.6466	2.2612
Cl3	2.8472	1.6466		3.9078
H4	1.0606	2.2612	3.9078

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: CCD/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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