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	hartrees
Energy at 0K	-536.673485
Energy at 298.15K	-536.672822
HF Energy	-536.543181
Nuclear repulsion energy	74.021861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3528	3528	88.51
2	Σ	2191	2191	27.97
3	Σ	757	757	9.56
4	Π	570	570	44.13
4	Π	570	570	44.13
5	Π	278	278	0.01
5	Π	278	278	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.827
C2	0.000	0.000	-0.617
Cl3	0.000	0.000	1.033
H4	0.000	0.000	-2.889

	C1	C2	Cl3	H4
C1		1.2102	2.8596	1.0622
C2	1.2102		1.6494	2.2725
Cl3	2.8596	1.6494		3.9218
H4	1.0622	2.2725	3.9218

Number	Element	Mulliken
1	C	-0.231
2	C	-0.050
3	Cl	0.101
4	H	0.180

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B2PLYP/6-31G**

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>	62.643
(<r²>)^1/2	7.915