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	hartrees
Energy at 0K	-536.731745
Energy at 298.15K	-536.731124
HF Energy	-536.595470
Nuclear repulsion energy	74.137816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3509	3349	95.43
2	Σ	2177	2078	41.90
3	Σ	746	712	10.97
4	Π	579	553	56.74
4	Π	579	553	56.74
5	Π	287	274	1.05
5	Π	287	274	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.823
C2	0.000	0.000	-0.619
Cl3	0.000	0.000	1.031
H4	0.000	0.000	-2.883

	C1	C2	Cl3	H4
C1		1.2033	2.8541	1.0601
C2	1.2033		1.6508	2.2634
Cl3	2.8541	1.6508		3.9142
H4	1.0601	2.2634	3.9142

Number	Element	Mulliken
1	C	0.046
2	C	-0.249
3	Cl	0.017
4	H	0.186

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B2PLYP/TZVP

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>	62.808
(<r²>)^1/2	7.925