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	hartrees
Energy at 0K	-536.154918
Energy at 298.15K	-536.154460
HF Energy	-535.733518
Nuclear repulsion energy	73.470689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3497	3497	82.45
2	Σ	2198	2198	24.46
3	Σ	758	758	8.44
4	Π	634	634	38.67
4	Π	634	634	38.67
5	Π	327	327	1.90
5	Π	327	327	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.840
C2	0.000	0.000	-0.621
Cl3	0.000	0.000	1.040
H4	0.000	0.000	-2.916

	C1	C2	Cl3	H4
C1		1.2194	2.8803	1.0754
C2	1.2194		1.6609	2.2948
Cl3	2.8803	1.6609		3.9557
H4	1.0754	2.2948	3.9557

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: CCSD=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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