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	hartrees
Energy at 0K	-536.658817
Energy at 298.15K	-536.658083
HF Energy	-536.658817
Nuclear repulsion energy	74.090057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3404	3369	80.56
2	Σ	2143	2120	46.85
3	Σ	747	739	12.50
4	Π	529	523	51.89
4	Π	529	523	51.89
5	Π	272	269	0.46
5	Π	272	269	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.825
C2	0.000	0.000	-0.614
Cl3	0.000	0.000	1.031
H4	0.000	0.000	-2.896

	C1	C2	Cl3	H4
C1		1.2115	2.8560	1.0714
C2	1.2115		1.6445	2.2829
Cl3	2.8560	1.6445		3.9274
H4	1.0714	2.2829	3.9274

Number	Element	Mulliken
1	C	-0.118
2	C	-0.092
3	Cl	-0.028
4	H	0.237

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: PBEPBEultrafine/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>	62.803
(<r²>)^1/2	7.925