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	hartrees
Energy at 0K	-536.856413
Energy at 298.15K	-536.856013
HF Energy	-536.856413
Nuclear repulsion energy	74.116294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3502	3379	102.37
2	Σ	2219	2142	42.32
3	Σ	772	745	11.53
4	Π	646	623	40.15
4	Π	646	623	40.15
5	Π	345	333	3.08
5	Π	345	333	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.824
C2	0.000	0.000	-0.613
Cl3	0.000	0.000	1.031
H4	0.000	0.000	-2.896

	C1	C2	Cl3	H4
C1		1.2108	2.8548	1.0717
C2	1.2108		1.6441	2.2825
Cl3	2.8548	1.6441		3.9265
H4	1.0717	2.2825	3.9265

Number	Element	Mulliken
1	C	0.003
2	C	-0.008
3	Cl	-0.027
4	H	0.032

All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B3PW91/cc-pVDZ

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>	62.514
(<r²>)^1/2	7.907