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	hartrees
Energy at 0K	-536.695156
Energy at 298.15K	-536.694663
HF Energy	-536.695156
Nuclear repulsion energy	74.603796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3493	3348	85.02
2	Σ	2228	2136	43.65
3	Σ	775	743	12.68
4	Π	607	582	50.83
4	Π	607	582	50.83
5	Π	325	311	2.80
5	Π	325	311	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.811
C2	0.000	0.000	-0.611
Cl3	0.000	0.000	1.024
H4	0.000	0.000	-2.876

	C1	C2	Cl3	H4
C1		1.1997	2.8355	1.0647
C2	1.1997		1.6357	2.2644
Cl3	2.8355	1.6357		3.9002
H4	1.0647	2.2644	3.9002

Number	Element	Mulliken
1	C	-0.104
2	C	-0.108
3	Cl	-0.045
4	H	0.257

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: PBE1PBE/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>	62.082
(<r²>)^1/2	7.879