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	hartrees
Energy at 0K	-533.336039
Energy at 298.15K	-533.335809
HF Energy	-533.089602
Nuclear repulsion energy	71.521339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3466	3370	56.73
2	Σ	2203	2142	4.68
3	Σ	644	627	1.91
4	Π	779	757	31.30
4	Π	779	757	31.30
5	Π	400	389	10.76
5	Π	400	389	10.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.881
C2	0.000	0.000	-0.672
Cl3	0.000	0.000	1.075
H4	0.000	0.000	-2.947

	C1	C2	Cl3	H4
C1		1.2093	2.9562	1.0660
C2	1.2093		1.7469	2.2753
Cl3	2.9562	1.7469		4.0222
H4	1.0660	2.2753	4.0222

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: CCD/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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