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	hartrees
Energy at 0K	-536.840353
Energy at 298.15K	-536.839921
HF Energy	-536.840353
Nuclear repulsion energy	74.645540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3514	3378	99.09
2	Σ	2223	2137	31.90
3	Σ	772	742	9.73
4	Π	615	591	44.48
4	Π	615	591	44.48
5	Π	347	334	1.42
5	Π	347	334	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.811
C2	0.000	0.000	-0.609
Cl3	0.000	0.000	1.023
H4	0.000	0.000	-2.874

	C1	C2	Cl3	H4
C1		1.2020	2.8347	1.0631
C2	1.2020		1.6327	2.2651
Cl3	2.8347	1.6327		3.8978
H4	1.0631	2.2651	3.8978

Number	Element	Mulliken
1	C	-0.324
2	C	0.090
3	Cl	-0.005
4	H	0.239

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3PW91/6-31G(2df,p)

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>	61.670
(<r²>)^1/2	7.853