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	hartrees
Energy at 0K	-536.919487
Energy at 298.15K	-536.918902
HF Energy	-536.919487
Nuclear repulsion energy	74.153643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3502	3357	88.38
2	Σ	2209	2117	37.51
3	Σ	757	726	11.05
4	Π	587	563	46.98
4	Π	587	563	46.98
5	Π	300	288	0.15
5	Π	300	288	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.823
C2	0.000	0.000	-0.615
Cl3	0.000	0.000	1.031
H4	0.000	0.000	-2.888

	C1	C2	Cl3	H4
C1		1.2085	2.8540	1.0648
C2	1.2085		1.6454	2.2733
Cl3	2.8540	1.6454		3.9188
H4	1.0648	2.2733	3.9188

Number	Element	Mulliken
1	C	-0.266
2	C	-0.050
3	Cl	0.120
4	H	0.196

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: TPSSh/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>	62.351
(<r²>)^1/2	7.896