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	hartrees
Energy at 0K	-536.947956
Energy at 298.15K	-536.947507
HF Energy	-536.947956
Nuclear repulsion energy	73.990216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3498	3401	95.88
2	Σ	2200	2140	43.80
3	Σ	762	741	11.55
4	Π	631	614	40.26
4	Π	631	614	40.26
5	Π	332	322	2.24
5	Π	332	322	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.828
C2	0.000	0.000	-0.615
Cl3	0.000	0.000	1.033
H4	0.000	0.000	-2.899

	C1	C2	Cl3	H4
C1		1.2128	2.8601	1.0710
C2	1.2128		1.6473	2.2838
Cl3	2.8601	1.6473		3.9310
H4	1.0710	2.2838	3.9310

Number	Element	Mulliken
1	C	0.017
2	C	0.001
3	Cl	-0.043
4	H	0.025

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: TPSSh/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>	62.679
(<r²>)^1/2	7.917