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	hartrees
Energy at 0K	-536.903908
Energy at 298.15K	-536.903442
HF Energy	-536.903908
Nuclear repulsion energy	74.392827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3515	3346	102.83
2	Σ	2230	2122	51.72
3	Σ	773	736	12.11
4	Π	619	589	62.29
4	Π	619	589	62.29
5	Π	331	315	2.35
5	Π	331	315	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.818
C2	0.000	0.000	-0.612
Cl3	0.000	0.000	1.027
H4	0.000	0.000	-2.883

	C1	C2	Cl3	H4
C1		1.2060	2.8446	1.0649
C2	1.2060		1.6385	2.2710
Cl3	2.8446	1.6385		3.9095
H4	1.0649	2.2710	3.9095

Number	Element	Mulliken
1	C	-0.696
2	C	0.053
3	Cl	0.407
4	H	0.235

All results from a given calculation for HCCCl (Chloroacetylene)

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

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>	62.379
(<r²>)^1/2	7.898