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	hartrees
Energy at 0K	-534.407987
Energy at 298.15K	-534.407736
HF Energy	-534.407987
Nuclear repulsion energy	74.215592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3496	3376	82.71
2	Σ	2212	2136	28.28
3	Σ	743	717	7.88
4	Π	729	704	48.43
4	Π	729	704	48.43
5	Π	389	376	7.93
5	Π	389	376	7.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.822
C2	0.000	0.000	-0.615
Cl3	0.000	0.000	1.030
H4	0.000	0.000	-2.884

	C1	C2	Cl3	H4
C1		1.2077	2.8519	1.0623
C2	1.2077		1.6442	2.2700
Cl3	2.8519	1.6442		3.9141
H4	1.0623	2.2700	3.9141

Number	Element	Mulliken
1	C	-0.337
2	C	-0.164
3	Cl	0.217
4	H	0.284

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: TPSSh/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>	62.483
(<r²>)^1/2	7.905