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	hartrees
Energy at 0K	-536.680988
Energy at 298.15K	-536.680612
HF Energy	-536.680988
Nuclear repulsion energy	74.241322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3516	3380	107.17
2	Σ	2237	2151	41.57
3	Σ	782	752	11.67
4	Π	654	629	40.44
4	Π	654	629	40.44
5	Π	350	337	3.24
5	Π	350	337	3.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.821
C2	0.000	0.000	-0.612
Cl3	0.000	0.000	1.029
H4	0.000	0.000	-2.893

	C1	C2	Cl3	H4
C1		1.2094	2.8500	1.0716
C2	1.2094		1.6406	2.2810
Cl3	2.8500	1.6406		3.9215
H4	1.0716	2.2810	3.9215

Number	Element	Mulliken
1	C	0.011
2	C	-0.013
3	Cl	-0.030
4	H	0.033

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: PBE1PBE/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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<r²>	62.379
(<r²>)^1/2	7.898