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	hartrees
Energy at 0K	-536.990154
Energy at 298.15K	-536.989739
HF Energy	-536.990154
Nuclear repulsion energy	74.542682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3476	3355	96.31
2	Σ	2185	2109	49.61
3	Σ	758	732	10.39
4	Π	631	609	47.26
4	Π	631	609	47.26
5	Π	346	334	4.00
5	Π	346	334	4.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.813
C2	0.000	0.000	-0.612
Cl3	0.000	0.000	1.025
H4	0.000	0.000	-2.875

	C1	C2	Cl3	H4
C1		1.2011	2.8384	1.0622
C2	1.2011		1.6373	2.2633
Cl3	2.8384	1.6373		3.9006
H4	1.0622	2.2633	3.9006

Number	Element	Mulliken
1	C	-0.715
2	C	0.443
3	Cl	-0.107
4	H	0.379

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: TPSSh/aug-cc-pVTZ

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>	62.180
(<r²>)^1/2	7.885