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	hartrees
Energy at 0K	-536.898875
Energy at 298.15K	-536.898388
HF Energy	-536.898875
Nuclear repulsion energy	74.399604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3522	3351	96.41
2	Σ	2245	2137	35.09
3	Σ	774	737	10.97
4	Π	613	584	47.59
4	Π	613	584	47.59
5	Π	326	310	0.71
5	Π	326	310	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.817
C2	0.000	0.000	-0.613
Cl3	0.000	0.000	1.027
H4	0.000	0.000	-2.881

	C1	C2	Cl3	H4
C1		1.2041	2.8440	1.0643
C2	1.2041		1.6399	2.2684
Cl3	2.8440	1.6399		3.9083
H4	1.0643	2.2684	3.9083

Number	Element	Mulliken
1	C	-0.271
2	C	-0.056
3	Cl	0.126
4	H	0.201

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: mPW1PW91/6-31G**

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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<r²>	62.026
(<r²>)^1/2	7.876