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	hartrees
Energy at 0K	-536.988358
Energy at 298.15K	-536.987970
HF Energy	-536.988358
Nuclear repulsion energy	74.485543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3478	3365	99.31
2	Σ	2197	2125	47.95
3	Σ	751	726	9.99
4	Π	649	628	45.54
4	Π	649	628	45.54
5	Π	351	339	5.28
5	Π	351	339	5.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.813
C2	0.000	0.000	-0.616
Cl3	0.000	0.000	1.026
H4	0.000	0.000	-2.874

	C1	C2	Cl3	H4
C1		1.1978	2.8399	1.0606
C2	1.1978		1.6422	2.2583
Cl3	2.8399	1.6422		3.9005
H4	1.0606	2.2583	3.9005

Number	Element	Mulliken
1	C	-0.968
2	C	0.452
3	Cl	-0.063
4	H	0.579

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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>	62.389
(<r²>)^1/2	7.899