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	hartrees
Energy at 0K	-536.829332
Energy at 298.15K	-536.828808
HF Energy	-536.829332
Nuclear repulsion energy	74.281125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3503	3358	94.53
2	Σ	2228	2135	35.77
3	Σ	767	735	11.00
4	Π	599	574	47.48
4	Π	599	574	47.48
5	Π	318	305	0.47
5	Π	318	305	0.47

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	-2.886

	C1	C2	Cl3	H4
C1		1.2064	2.8487	1.0657
C2	1.2064		1.6423	2.2721
Cl3	2.8487	1.6423		3.9143
H4	1.0657	2.2721	3.9143

Number	Element	Mulliken
1	C	-0.270
2	C	-0.049
3	Cl	0.122
4	H	0.197

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>	62.180
(<r²>)^1/2	7.885