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	hartrees
Energy at 0K	-536.746284
Energy at 298.15K	-536.745929
HF Energy	-536.746284
Nuclear repulsion energy	74.754937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3492	3356	101.53
2	Σ	2219	2133	45.18
3	Σ	776	745	10.68
4	Π	651	626	48.89
4	Π	651	626	48.89
5	Π	360	346	4.30
5	Π	360	346	4.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.808
C2	0.000	0.000	-0.610
Cl3	0.000	0.000	1.022
H4	0.000	0.000	-2.870

	C1	C2	Cl3	H4
C1		1.1978	2.8299	1.0623
C2	1.1978		1.6321	2.2601
Cl3	2.8299	1.6321		3.8922
H4	1.0623	2.2601	3.8922

Number	Element	Mulliken
1	C	-0.124
2	C	-0.071
3	Cl	0.034
4	H	0.161

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: HSEh1PBE/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>	61.824
(<r²>)^1/2	7.863