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	hartrees
Energy at 0K	-536.211866
Energy at 298.15K	-536.211408
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3536	3343	88.83
2	Σ	2227	2106	17.19
3	Σ	760	719	7.41
4	Π	627	593	41.17
4	Π	627	593	41.17
5	Π	332	314	1.27
5	Π	332	314	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.820
C2	0.000	0.000	-0.617
Cl3	0.000	0.000	1.030
H4	0.000	0.000	-2.882

	C1	C2	Cl3	H4
C1		1.2029	2.8500	1.0613
C2	1.2029		1.6471	2.2643
Cl3	2.8500	1.6471		3.9113
H4	1.0613	2.2643	3.9113

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: CCSD/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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