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	hartrees
Energy at 0K	-534.265428
Energy at 298.15K	-534.265332
HF Energy	-534.265428
Nuclear repulsion energy	72.885472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3531	3371	91.79
2	Σ	2267	2164	18.51
3	Σ	698	666	5.91
4	Π	851	812	37.95
4	Π	851	812	37.95
5	Π	433	414	14.07
5	Π	433	414	14.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.848
C2	0.000	0.000	-0.649
Cl3	0.000	0.000	1.052
H4	0.000	0.000	-2.909

	C1	C2	Cl3	H4
C1		1.1994	2.9008	1.0605
C2	1.1994		1.7014	2.2598
Cl3	2.9008	1.7014		3.9612
H4	1.0605	2.2598	3.9612

Number	Element	Mulliken
1	C	-0.436
2	C	-0.267
3	Cl	0.411
4	H	0.293

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: mPW1PW91/3-21G

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>	64.370
(<r²>)^1/2	8.023