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	hartrees
Energy at 0K	-536.713654
Energy at 298.15K	-536.713066
HF Energy	-536.575478
Nuclear repulsion energy	73.680692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3499	3499	96.83
2	Σ	2159	2159	42.37
3	Σ	753	753	9.67
4	Π	567	567	48.95
4	Π	567	567	48.95
5	Π	304	304	1.80
5	Π	304	304	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.836
C2	0.000	0.000	-0.618
Cl3	0.000	0.000	1.037
H4	0.000	0.000	-2.905

	C1	C2	Cl3	H4
C1		1.2175	2.8729	1.0694
C2	1.2175		1.6554	2.2869
Cl3	2.8729	1.6554		3.9423
H4	1.0694	2.2869	3.9423

Number	Element	Mulliken
1	C	0.990
2	C	-0.617
3	Cl	0.029
4	H	-0.402

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B2PLYP/aug-cc-pVDZ

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>	63.547
(<r²>)^1/2	7.972