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	hartrees
Energy at 0K	-536.667562
Energy at 298.15K	-536.666939
HF Energy	-536.667562
Nuclear repulsion energy	73.992076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3414	3375	101.55
2	Σ	2142	2117	53.72
3	Σ	739	731	12.64
4	Π	558	552	57.79
4	Π	558	552	57.79
5	Π	298	295	1.35
5	Π	298	295	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.827
C2	0.000	0.000	-0.616
Cl3	0.000	0.000	1.033
H4	0.000	0.000	-2.897

	C1	C2	Cl3	H4
C1		1.2111	2.8598	1.0699
C2	1.2111		1.6486	2.2811
Cl3	2.8598	1.6486		3.9297
H4	1.0699	2.2811	3.9297

Number	Element	Mulliken
1	C	0.012
2	C	-0.209
3	Cl	0.027
4	H	0.171

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: PBEPBEultrafine/TZVP

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>	62.932
(<r²>)^1/2	7.933