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	hartrees
Energy at 0K	-536.921908
Energy at 298.15K	-536.921386
HF Energy	-536.921908
Nuclear repulsion energy	74.037404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3488	3358	101.69
2	Σ	2204	2122	50.31
3	Σ	749	721	11.44
4	Π	602	579	61.16
4	Π	602	579	61.16
5	Π	320	308	1.84
5	Π	320	308	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.826
C2	0.000	0.000	-0.618
Cl3	0.000	0.000	1.032
H4	0.000	0.000	-2.891

	C1	C2	Cl3	H4
C1		1.2080	2.8580	1.0657
C2	1.2080		1.6500	2.2737
Cl3	2.8580	1.6500		3.9237
H4	1.0657	2.2737	3.9237

Number	Element	Mulliken
1	C	-0.658
2	C	0.134
3	Cl	0.326
4	H	0.198

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3LYPultrafine/6-31+G**

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>	62.988
(<r²>)^1/2	7.936