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	hartrees
Energy at 0K	-536.166820
Energy at 298.15K	-536.166143
HF Energy	-535.737176
Nuclear repulsion energy	73.264220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3475	3366	80.71
2	Σ	2172	2104	30.18
3	Σ	745	722	8.12
4	Π	553	536	46.68
4	Π	553	536	46.68
5	Π	276	268	0.77
5	Π	276	268	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.845
C2	0.000	0.000	-0.624
Cl3	0.000	0.000	1.043
H4	0.000	0.000	-2.920

	C1	C2	Cl3	H4
C1		1.2218	2.8887	1.0748
C2	1.2218		1.6669	2.2965
Cl3	2.8887	1.6669		3.9635
H4	1.0748	2.2965	3.9635

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: QCISD/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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