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	hartrees
Energy at 0K	-2650.457492
Energy at 298.15K	-2650.459777
HF Energy	-2650.457492
Nuclear repulsion energy	124.213901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3488	3343	82.86
2	Σ	2198	2107	25.10
3	Σ	619	594	1.70
4	Π	609	584	50.03
4	Π	609	584	50.03
5	Π	294	281	4.52
5	Π	294	281	4.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.307
C2	0.000	0.000	-1.105
Br3	0.000	0.000	0.681
H4	0.000	0.000	-3.372

	C1	C2	Br3	H4
C1		1.2014	2.9877	1.0651
C2	1.2014		1.7863	2.2666
Br3	2.9877	1.7863		4.0529
H4	1.0651	2.2666	4.0529

Number	Element	Mulliken
1	C	-0.217
2	C	-0.129
3	Br	0.090
4	H	0.255

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBE1PBE/6-311G*

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>	84.141
(<r²>)^1/2	9.173