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	hartrees
Energy at 0K	-26.674868
Energy at 298.15K	-26.674383
HF Energy	-26.674868
Nuclear repulsion energy	24.177617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3483	3373	99.58
2	Σ	2180	2111	29.47
3	Σ	688	666	7.51
4	Π	680	659	77.15
4	Π	680	659	77.15
5	Π	313	303	4.71
5	Π	313	303	4.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.897
C2	0.000	0.000	-0.652
Cl3	0.000	0.000	1.074
H4	0.000	0.000	-2.968

	C1	C2	Cl3	H4
C1		1.2456	2.9713	1.0705
C2	1.2456		1.7257	2.3161
Cl3	2.9713	1.7257		4.0418
H4	1.0705	2.3161	4.0418

Number	Element	Mulliken
1	C	-0.377
2	C	-0.211
3	Cl	0.174
4	H	0.414

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3LYP/CEP-31G

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>	46.760
(<r²>)^1/2	6.838