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	hartrees
Energy at 0K	-535.324478
Energy at 298.15K	-535.324008
HF Energy	-535.324478
Nuclear repulsion energy	74.276273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3426	3389	120.41
2	Σ	2177	2153	44.41
3	Σ	783	774	11.75
4	Π	591	585	40.60
4	Π	591	585	40.60
5	Π	339	335	2.84
5	Π	339	335	2.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.822
C2	0.000	0.000	-0.605
Cl3	0.000	0.000	1.027
H4	0.000	0.000	-2.903

	C1	C2	Cl3	H4
C1		1.2176	2.8494	1.0806
C2	1.2176		1.6317	2.2982
Cl3	2.8494	1.6317		3.9300
H4	1.0806	2.2982	3.9300

Number	Element	Mulliken
1	C	-0.056
2	C	-0.006
3	Cl	0.015
4	H	0.046

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: LSDA/cc-pVDZ

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>	62.349
(<r²>)^1/2	7.896