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	hartrees
Energy at 0K	-536.662032
Energy at 298.15K	-536.661413
HF Energy	-536.662032
Nuclear repulsion energy	74.108964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3422	3391	95.84
2	Σ	2143	2124	48.04
3	Σ	748	741	12.47
4	Π	569	564	47.38
4	Π	569	564	47.38
5	Π	293	290	1.95
5	Π	293	290	1.95

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	-2.894

	C1	C2	Cl3	H4
C1		1.2112	2.8555	1.0695
C2	1.2112		1.6443	2.2807
Cl3	2.8555	1.6443		3.9251
H4	1.0695	2.2807	3.9251

Number	Element	Mulliken
1	C	0.002
2	C	-0.094
3	Cl	-0.026
4	H	0.118

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: PBEPBE/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>	62.795
(<r²>)^1/2	7.924