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	hartrees
Energy at 0K	-530.642014
Energy at 298.15K	-530.641341
HF Energy	-530.642014
Nuclear repulsion energy	71.923760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3611	3299	188.26
2	Σ	2331	2130	1.74
3	Σ	744	680	7.11
4	Π	658	601	18.29
4	Π	658	601	18.29
5	Π	305	279	0.03
5	Π	305	279	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.872
C2	0.000	0.000	-0.656
Cl3	0.000	0.000	1.066
H4	0.000	0.000	-2.959

	C1	C2	Cl3	H4
C1		1.2156	2.9377	1.0871
C2	1.2156		1.7221	2.3027
Cl3	2.9377	1.7221		4.0248
H4	1.0871	2.3027	4.0248

Number	Element	Mulliken
1	C	-0.107
2	C	-0.033
3	Cl	0.005
4	H	0.135

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: PBEPBE/STO-3G

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>	64.750
(<r²>)^1/2	8.047