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	hartrees
Energy at 0K	-536.651349
Energy at 298.15K	-536.650831
HF Energy	-536.651349
Nuclear repulsion energy	74.392712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3521	3346	90.62
2	Σ	2246	2134	34.57
3	Σ	777	738	10.98
4	Π	603	573	48.69
4	Π	603	573	48.69
5	Π	321	305	0.45
5	Π	321	305	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.817
C2	0.000	0.000	-0.612
Cl3	0.000	0.000	1.027
H4	0.000	0.000	-2.884

	C1	C2	Cl3	H4
C1		1.2049	2.8441	1.0667
C2	1.2049		1.6392	2.2715
Cl3	2.8441	1.6392		3.9107
H4	1.0667	2.2715	3.9107

Number	Element	Mulliken
1	C	-0.325
2	C	-0.042
3	Cl	0.130
4	H	0.238

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: PBE1PBE/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>	62.056
(<r²>)^1/2	7.878