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	hartrees
Energy at 0K	-536.632940
Energy at 298.15K	-536.632597
HF Energy	-536.632940
Nuclear repulsion energy	72.731173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3537	3384	90.55
2	Σ	2243	2146	22.30
3	Σ	714	683	6.46
4	Π	730	698	51.19
4	Π	730	698	51.19
5	Π	350	335	5.71
5	Π	350	335	5.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.854
C2	0.000	0.000	-0.646
Cl3	0.000	0.000	1.054
H4	0.000	0.000	-2.918

	C1	C2	Cl3	H4
C1		1.2074	2.9078	1.0640
C2	1.2074		1.7004	2.2714
Cl3	2.9078	1.7004		3.9718
H4	1.0640	2.2714	3.9718

Number	Element	Mulliken
1	C	-0.422
2	C	-0.199
3	Cl	0.352
4	H	0.268

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: HSEh1PBE/6-31G

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>	64.459
(<r²>)^1/2	8.029