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	hartrees
Energy at 0K	-536.208488
Energy at 298.15K	-536.208056
HF Energy	-535.721633
Nuclear repulsion energy	74.305000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3543	3356	90.60
2	Σ	2240	2122	17.57
3	Σ	763	723	7.65
4	Π	637	603	41.30
4	Π	637	603	41.30
5	Π	338	320	1.47
5	Π	338	320	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.818
C2	0.000	0.000	-0.617
Cl3	0.000	0.000	1.029
H4	0.000	0.000	-2.880

	C1	C2	Cl3	H4
C1		1.2015	2.8473	1.0614
C2	1.2015		1.6458	2.2629
Cl3	2.8473	1.6458		3.9087
H4	1.0614	2.2629	3.9087

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: CCD/6-31G(2df,p)

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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