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	hartrees
Energy at 0K	-536.785453
Energy at 298.15K	-536.785076
HF Energy	-536.785453
Nuclear repulsion energy	72.609518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3525	3375	87.10
2	Σ	2229	2134	23.13
3	Σ	706	677	6.61
4	Π	714	684	51.53
4	Π	714	684	51.53
5	Π	342	327	5.20
5	Π	342	327	5.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.857
C2	0.000	0.000	-0.648
Cl3	0.000	0.000	1.056
H4	0.000	0.000	-2.921

	C1	C2	Cl3	H4
C1		1.2088	2.9127	1.0645
C2	1.2088		1.7039	2.2733
Cl3	2.9127	1.7039		3.9772
H4	1.0645	2.2733	3.9772

Number	Element	Mulliken
1	C	-0.420
2	C	-0.189
3	Cl	0.344
4	H	0.264

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3PW91/6-31G

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>	64.595
(<r²>)^1/2	8.037