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	hartrees
Energy at 0K	-533.998392
Energy at 298.15K	-533.998209
HF Energy	-533.917824
Nuclear repulsion energy	72.228659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3523	3523	80.60
2	Σ	2206	2206	11.94
3	Σ	667	667	4.02
4	Π	804	804	34.77
4	Π	804	804	34.77
5	Π	410	410	11.40
5	Π	410	410	11.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.865
C2	0.000	0.000	-0.659
Cl3	0.000	0.000	1.063
H4	0.000	0.000	-2.925

	C1	C2	Cl3	H4
C1		1.2058	2.9280	1.0596
C2	1.2058		1.7222	2.2654
Cl3	2.9280	1.7222		3.9876
H4	1.0596	2.2654	3.9876

Number	Element	Mulliken
1	C	-0.399
2	C	-0.238
3	Cl	0.365
4	H	0.272

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B2PLYP/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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<r²>	65.418
(<r²>)^1/2	8.088