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	hartrees
Energy at 0K	-536.944425
Energy at 298.15K	-536.944007
HF Energy	-536.944425
Nuclear repulsion energy	74.631257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3508	3357	98.98
2	Σ	2229	2133	45.13
3	Σ	773	740	12.63
4	Π	648	620	45.95
4	Π	648	620	45.95
5	Π	335	321	4.60
5	Π	335	321	4.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.811
C2	0.000	0.000	-0.612
Cl3	0.000	0.000	1.024
H4	0.000	0.000	-2.872

	C1	C2	Cl3	H4
C1		1.1983	2.8346	1.0618
C2	1.1983		1.6362	2.2601
Cl3	2.8346	1.6362		3.8964
H4	1.0618	2.2601	3.8964

Number	Element	Mulliken
1	C	0.023
2	C	-0.103
3	Cl	-0.043
4	H	0.123

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: mPW1PW91/6-311G**

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>	62.031
(<r²>)^1/2	7.876