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	hartrees
Energy at 0K	-536.779747
Energy at 298.15K	-536.779330
HF Energy	-536.612972
Nuclear repulsion energy	74.386417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3493	3357	94.32
2	Σ	2160	2076	41.47
3	Σ	756	726	9.23
4	Π	637	612	44.81
5	Π	637	612	44.80
6	Π	342	329	4.39
7	Π	342	329	4.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.818
C2	0.000	0.000	-0.615
Cl3	0.000	0.000	1.028
H4	0.000	0.000	-2.878

	C1	C2	Cl3	H4
C1		1.2033	2.8464	1.0592
C2	1.2033		1.6430	2.2626
Cl3	2.8464	1.6430		3.9056
H4	1.0592	2.2626	3.9056

Number	Element	Mulliken
1	C	-1.054
2	C	0.505
3	Cl	-0.079
4	H	0.627

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B2PLYP/aug-cc-pVTZ

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>	62.538
(<r²>)^1/2	7.908