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	hartrees
Energy at 0K	-534.359726
Energy at 298.15K	-534.359525
HF Energy	-534.359726
Nuclear repulsion energy	74.355484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3509	3325	95.97
2	Σ	2263	2145	20.71
3	Σ	748	709	7.56
4	Π	780	739	50.27
4	Π	780	739	50.27
5	Π	393	373	9.28
5	Π	393	373	9.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.817
C2	0.000	0.000	-0.617
Cl3	0.000	0.000	1.028
H4	0.000	0.000	-2.878

	C1	C2	Cl3	H4
C1		1.1995	2.8450	1.0617
C2	1.1995		1.6455	2.2613
Cl3	2.8450	1.6455		3.9067
H4	1.0617	2.2613	3.9067

Number	Element	Mulliken
1	C	-0.353
2	C	-0.152
3	Cl	0.205
4	H	0.300

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: wB97X-D/3-21G*

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>	62.282
(<r²>)^1/2	7.892