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	hartrees
Energy at 0K	-536.970843
Energy at 298.15K	-536.970381
HF Energy	-536.970843
Nuclear repulsion energy	74.204802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3483	3356	102.54
2	Σ	2207	2126	48.06
3	Σ	741	714	11.80
4	Π	631	608	56.06
4	Π	631	608	56.06
5	Π	329	317	3.80
5	Π	329	317	3.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.820
C2	0.000	0.000	-0.621
Cl3	0.000	0.000	1.031
H4	0.000	0.000	-2.881

	C1	C2	Cl3	H4
C1		1.1989	2.8503	1.0618
C2	1.1989		1.6515	2.2607
Cl3	2.8503	1.6515		3.9122
H4	1.0618	2.2607	3.9122

Number	Element	Mulliken
1	C	0.031
2	C	-0.244
3	Cl	0.024
4	H	0.189

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3LYPultrafine/TZVP

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>	62.691
(<r²>)^1/2	7.918