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	hartrees
Energy at 0K	-536.109143
Energy at 298.15K	-536.108309
HF Energy	-535.705714
Nuclear repulsion energy	73.830100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3499	3332	69.76
2	Σ	2215	2109	17.93
3	Σ	756	720	7.75
4	Π	547	521	46.19
4	Π	547	521	46.19
5	Π	228	217	0.18
5	Π	228	217	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.830
C2	0.000	0.000	-0.619
Cl3	0.000	0.000	1.035
H4	0.000	0.000	-2.899

	C1	C2	Cl3	H4
C1		1.2108	2.8653	1.0686
C2	1.2108		1.6545	2.2794
Cl3	2.8653	1.6545		3.9339
H4	1.0686	2.2794	3.9339

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: QCISD/6-31G*

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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