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	hartrees
Energy at 0K	-536.827349
Energy at 298.15K	-536.826794
HF Energy	-536.827349
Nuclear repulsion energy	74.276687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3507	3355	86.63
2	Σ	2229	2132	35.44
3	Σ	767	734	10.93
4	Π	590	565	48.69
4	Π	590	565	48.69
5	Π	313	300	0.27
5	Π	313	300	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.820
C2	0.000	0.000	-0.614
Cl3	0.000	0.000	1.029
H4	0.000	0.000	-2.887

	C1	C2	Cl3	H4
C1		1.2062	2.8486	1.0667
C2	1.2062		1.6424	2.2729
Cl3	2.8486	1.6424		3.9153
H4	1.0667	2.2729	3.9153

Number	Element	Mulliken
1	C	-0.325
2	C	-0.030
3	Cl	0.123
4	H	0.233

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3PW91/6-31G*

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>	62.178
(<r²>)^1/2	7.885