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	hartrees
Energy at 0K	-536.244677
Energy at 298.15K	-536.244263
HF Energy	-535.721765
Nuclear repulsion energy	74.515251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3549	3342	88.97
2	Σ	2237	2106	18.08
3	Σ	770	725	7.49
4	Π	634	597	40.81
4	Π	634	597	40.81
5	Π	347	326	1.68
5	Π	347	326	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.814
C2	0.000	0.000	-0.615
Cl3	0.000	0.000	1.026
H4	0.000	0.000	-2.874

	C1	C2	Cl3	H4
C1		1.1998	2.8407	1.0596
C2	1.1998		1.6409	2.2594
Cl3	2.8407	1.6409		3.9003
H4	1.0596	2.2594	3.9003

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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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