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	hartrees
Energy at 0K	-536.872167
Energy at 298.15K	-536.871644
HF Energy	-536.872167
Nuclear repulsion energy	74.502545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3479	3349	82.20
2	Σ	2212	2130	44.91
3	Σ	766	737	12.68
4	Π	598	576	51.04
4	Π	598	576	51.04
5	Π	318	306	2.66
5	Π	318	306	2.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.814
C2	0.000	0.000	-0.613
Cl3	0.000	0.000	1.026
H4	0.000	0.000	-2.878

	C1	C2	Cl3	H4
C1		1.2006	2.8394	1.0646
C2	1.2006		1.6388	2.2652
Cl3	2.8394	1.6388		3.9040
H4	1.0646	2.2652	3.9040

Number	Element	Mulliken
1	C	-0.110
2	C	-0.103
3	Cl	-0.040
4	H	0.254

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3PW91/6-311G*

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>	62.190
(<r²>)^1/2	7.886