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	hartrees
Energy at 0K	-536.321887
Energy at 298.15K	-536.321397
HF Energy	-535.774408
Nuclear repulsion energy	74.026278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3468	3353
2	Σ	2141	2070
3	Σ	748	723
4	Π	612	592
4	Π	612	591
5	Π	324	313
5	Π	323	313

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.827
C2	0.000	0.000	-0.617
Cl3	0.000	0.000	1.032
H4	0.000	0.000	-2.890

	C1	C2	Cl3	H4
C1		1.2102	2.8594	1.0626
C2	1.2102		1.6492	2.2728
Cl3	2.8594	1.6492		3.9219
H4	1.0626	2.2728	3.9219

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: QCISD(T)/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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