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	hartrees
Energy at 0K	-536.185894
Energy at 298.15K	-536.185037
HF Energy	-535.735498
Nuclear repulsion energy	73.006319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3491	3410
2	Σ	2138	2089
3	Σ	749	731
4	Π	493	482
4	Π	493	482
5	Π	130	127
5	Π	130	127

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.854
C2	0.000	0.000	-0.622
Cl3	0.000	0.000	1.046
H4	0.000	0.000	-2.930

	C1	C2	Cl3	H4
C1		1.2320	2.9007	1.0759
C2	1.2320		1.6687	2.3079
Cl3	2.9007	1.6687		3.9766
H4	1.0759	2.3079	3.9766

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: MP4/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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