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	hartrees
Energy at 0K	-536.623704
Energy at 298.15K	-536.623095
HF Energy	-536.623704
Nuclear repulsion energy	74.250871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3444	3409	96.97
2	Σ	2154	2132	33.17
3	Σ	755	748	9.65
4	Π	543	538	43.87
4	Π	543	538	43.87
5	Π	312	309	0.11
5	Π	312	309	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.822
C2	0.000	0.000	-0.609
Cl3	0.000	0.000	1.028
H4	0.000	0.000	-2.892

	C1	C2	Cl3	H4
C1		1.2133	2.8508	1.0696
C2	1.2133		1.6375	2.2829
Cl3	2.8508	1.6375		3.9204
H4	1.0696	2.2829	3.9204

Number	Element	Mulliken
1	C	-0.308
2	C	0.106
3	Cl	-0.009
4	H	0.211

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: PBEPBE/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>	62.233
(<r²>)^1/2	7.889