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	hartrees
Energy at 0K	-534.145805
Energy at 298.15K	-534.145490
HF Energy	-534.038468
Nuclear repulsion energy	74.029508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3521	3521	82.54
2	Σ	2196	2196	19.15
3	Σ	738	738	6.53
4	Π	707	707	46.26
4	Π	707	707	46.26
5	Π	368	368	5.78
5	Π	368	368	5.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.827
C2	0.000	0.000	-0.618
Cl3	0.000	0.000	1.033
H4	0.000	0.000	-2.886

	C1	C2	Cl3	H4
C1		1.2087	2.8594	1.0597
C2	1.2087		1.6506	2.2684
Cl3	2.8594	1.6506		3.9190
H4	1.0597	2.2684	3.9190

Number	Element	Mulliken
1	C	-0.316
2	C	-0.145
3	Cl	0.190
4	H	0.271

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B2PLYP/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>	62.824
(<r²>)^1/2	7.926