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	hartrees
Energy at 0K	-536.962280
Energy at 298.15K	-536.961725
HF Energy	-536.962280
Nuclear repulsion energy	74.272660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3471	3354	81.70
2	Σ	2205	2130	40.62
3	Σ	747	722	11.74
4	Π	594	574	50.54
4	Π	594	574	50.54
5	Π	310	299	2.30
5	Π	310	299	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.818
C2	0.000	0.000	-0.619
Cl3	0.000	0.000	1.030
H4	0.000	0.000	-2.882

	C1	C2	Cl3	H4
C1		1.1995	2.8477	1.0636
C2	1.1995		1.6482	2.2631
Cl3	2.8477	1.6482		3.9113
H4	1.0636	2.2631	3.9113

Number	Element	Mulliken
1	C	-0.106
2	C	-0.112
3	Cl	-0.033
4	H	0.251

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3LYPultrafine/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>	62.599
(<r²>)^1/2	7.912