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	hartrees
Energy at 0K	-535.771358
Energy at 298.15K	-535.771216
HF Energy	-535.771358
Nuclear repulsion energy	75.017704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3626	3287	98.29
2	Σ	2375	2152	36.83
3	Σ	796	722	8.57
4	Π	799	724	51.65
4	Π	799	724	51.65
5	Π	404	367	7.71
5	Π	404	367	7.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.793
C2	0.000	0.000	-0.620
Cl3	0.000	0.000	1.019
H4	0.000	0.000	-2.846

	C1	C2	Cl3	H4
C1		1.1730	2.8124	1.0528
C2	1.1730		1.6395	2.2258
Cl3	2.8124	1.6395		3.8653
H4	1.0528	2.2258	3.8653

Number	Element	Mulliken
1	C	-0.045
2	C	-0.194
3	Cl	0.047
4	H	0.191

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: HF/Def2TZVPP

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>	61.618
(<r²>)^1/2	7.850