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	hartrees
Energy at 0K	-536.241918
Energy at 298.15K	-536.241230
HF Energy	-535.757194
Nuclear repulsion energy	73.989257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3516	3332	78.87
2	Σ	2213	2096	28.46
3	Σ	744	705	8.65
4	Π	577	547	51.96
4	Π	577	547	51.96
5	Π	262	248	0.44
5	Π	262	248	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.825
C2	0.000	0.000	-0.623
Cl3	0.000	0.000	1.034
H4	0.000	0.000	-2.886

	C1	C2	Cl3	H4
C1		1.2019	2.8591	1.0610
C2	1.2019		1.6573	2.2628
Cl3	2.8591	1.6573		3.9201
H4	1.0610	2.2628	3.9201

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: CCSD=FULL/TZVP

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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