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	hartrees
Energy at 0K	-536.987111
Energy at 298.15K	-536.986718
HF Energy	-536.987111
Nuclear repulsion energy	74.472608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3479	3363	97.86
2	Σ	2201	2127	43.10
3	Σ	752	727	10.06
4	Π	644	622	48.36
4	Π	644	622	48.36
5	Π	351	339	3.99
5	Π	351	339	3.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.814
C2	0.000	0.000	-0.616
Cl3	0.000	0.000	1.027
H4	0.000	0.000	-2.874

	C1	C2	Cl3	H4
C1		1.1977	2.8404	1.0605
C2	1.1977		1.6427	2.2583
Cl3	2.8404	1.6427		3.9009
H4	1.0605	2.2583	3.9009

Number	Element	Mulliken
1	C	-0.128
2	C	-0.075
3	Cl	0.044
4	H	0.159

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3LYP/cc-pVTZ

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>	62.281
(<r²>)^1/2	7.892