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	hartrees
Energy at 0K	-536.171578
Energy at 298.15K	-536.171010
HF Energy	-535.732431
Nuclear repulsion energy	73.263239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3475	3332
2	Σ	2145	2057
3	Σ	748	717
4	Π	592	568
4	Π	592	568
5	Π	302	290
5	Π	302	290

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.847
C2	0.000	0.000	-0.620
Cl3	0.000	0.000	1.043
H4	0.000	0.000	-2.924

	C1	C2	Cl3	H4
C1		1.2263	2.8894	1.0771
C2	1.2263		1.6631	2.3035
Cl3	2.8894	1.6631		3.9666
H4	1.0771	2.3035	3.9666

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: QCISD(T)=FULL/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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