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	hartrees
Energy at 0K	-533.340035
Energy at 298.15K	-533.339789
HF Energy	-533.089167
Nuclear repulsion energy	71.416357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3452	3346	58.25
2	Σ	2182	2114	4.11
3	Σ	640	620	1.76
4	Π	767	743	30.49
4	Π	767	743	30.49
5	Π	398	385	10.65
5	Π	398	385	10.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.885
C2	0.000	0.000	-0.673
Cl3	0.000	0.000	1.076
H4	0.000	0.000	-2.951

	C1	C2	Cl3	H4
C1		1.2119	2.9608	1.0668
C2	1.2119		1.7489	2.2787
Cl3	2.9608	1.7489		4.0275
H4	1.0668	2.2787	4.0275

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: QCISD/3-21G

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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