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	hartrees
Energy at 0K	-536.184988
Energy at 298.15K	-536.184156
HF Energy	-535.736080
Nuclear repulsion energy	73.056109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3455	3379
2	Σ	2125	2078
3	Σ	735	719
4	Π	514	502
4	Π	514	502
5	Π	240	235
5	Π	240	235

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.852
C2	0.000	0.000	-0.624
Cl3	0.000	0.000	1.046
H4	0.000	0.000	-2.928

	C1	C2	Cl3	H4
C1		1.2284	2.8979	1.0763
C2	1.2284		1.6695	2.3047
Cl3	2.8979	1.6695		3.9742
H4	1.0763	2.3047	3.9742

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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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