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	hartrees
Energy at 0K	-536.177607
Energy at 298.15K	-536.176997
HF Energy	-535.737490
Nuclear repulsion energy	73.379404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3486	3486	80.84
2	Σ	2184	2184	30.78
3	Σ	749	749	8.23
4	Π	573	573	46.22
4	Π	573	573	46.22
5	Π	292	292	1.35
5	Π	292	292	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.843
C2	0.000	0.000	-0.623
Cl3	0.000	0.000	1.042
H4	0.000	0.000	-2.916

	C1	C2	Cl3	H4
C1		1.2200	2.8841	1.0736
C2	1.2200		1.6641	2.2937
Cl3	2.8841	1.6641		3.9578
H4	1.0736	2.2937	3.9578

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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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