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	hartrees
Energy at 0K	-536.931669
Energy at 298.15K	-536.931181
HF Energy	-536.931669
Nuclear repulsion energy	74.519242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3511	3388	92.49
2	Σ	2204	2127	33.01
3	Σ	762	735	9.69
4	Π	601	580	44.47
5	Π	601	580	44.47
6	Π	331	320	0.74
7	Π	331	320	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.816
C2	0.000	0.000	-0.612
Cl3	0.000	0.000	1.026
H4	0.000	0.000	-2.878

	C1	C2	Cl3	H4
C1		1.2034	2.8422	1.0623
C2	1.2034		1.6388	2.2657
Cl3	2.8422	1.6388		3.9045
H4	1.0623	2.2657	3.9045

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: TPSSh/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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