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	hartrees
Energy at 0K	-536.874204
Energy at 298.15K	-536.873746
HF Energy	-536.874204
Nuclear repulsion energy	72.290540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3496	3361	89.66
2	Σ	2183	2098	32.13
3	Σ	681	655	7.33
4	Π	681	654	65.71
4	Π	681	654	65.71
5	Π	327	314	5.98
5	Π	327	314	5.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.867
C2	0.000	0.000	-0.648
Cl3	0.000	0.000	1.060
H4	0.000	0.000	-2.934

	C1	C2	Cl3	H4
C1		1.2184	2.9268	1.0670
C2	1.2184		1.7083	2.2855
Cl3	2.9268	1.7083		3.9938
H4	1.0670	2.2855	3.9938

Number	Element	Mulliken
1	C	-0.218
2	C	-0.137
3	Cl	0.075
4	H	0.280

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3LYP/SDD

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>	65.226
(<r²>)^1/2	8.076