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	hartrees
Energy at 0K	-534.284449
Energy at 298.15K	-534.284302
HF Energy	-534.284449
Nuclear repulsion energy	72.554365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3510	3387	88.62
2	Σ	2248	2169	17.41
3	Σ	675	651	5.59
4	Π	826	797	35.21
4	Π	826	797	35.21
5	Π	419	405	12.01
5	Π	419	405	12.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.856
C2	0.000	0.000	-0.656
Cl3	0.000	0.000	1.058
H4	0.000	0.000	-2.917

	C1	C2	Cl3	H4
C1		1.2003	2.9139	1.0607
C2	1.2003		1.7136	2.2610
Cl3	2.9139	1.7136		3.9746
H4	1.0607	2.2610	3.9746

Number	Element	Mulliken
1	C	-0.401
2	C	-0.235
3	Cl	0.380
4	H	0.256

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3LYPultrafine/3-21G

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>	64.851
(<r²>)^1/2	8.053