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	hartrees
Energy at 0K	-536.968368
Energy at 298.15K	-536.968017
HF Energy	-536.968368
Nuclear repulsion energy	74.775956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3498	3351	101.31
2	Σ	2220	2127	48.17
3	Σ	774	742	10.37
4	Π	657	629	45.87
4	Π	657	629	45.87
5	Π	360	345	5.48
5	Π	360	345	5.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.807
C2	0.000	0.000	-0.610
Cl3	0.000	0.000	1.022
H4	0.000	0.000	-2.868

	C1	C2	Cl3	H4
C1		1.1968	2.8291	1.0611
C2	1.1968		1.6323	2.2579
Cl3	2.8291	1.6323		3.8902
H4	1.0611	2.2579	3.8902

Number	Element	Mulliken
1	C	-0.821
2	C	0.414
3	Cl	-0.095
4	H	0.502

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: mPW1PW91/aug-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>	61.857
(<r²>)^1/2	7.865