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	hartrees
Energy at 0K	-2647.842292
Energy at 298.15K	-2647.844996
HF Energy	-2647.842292
Nuclear repulsion energy	122.561761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3540	3384	90.19
2	Σ	2227	2129	16.50
3	Σ	590	564	0.77
4	Π	847	810	40.30
4	Π	847	810	40.30
5	Π	403	385	16.09
5	Π	403	385	16.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.335
C2	0.000	0.000	-1.126
Br3	0.000	0.000	0.691
H4	0.000	0.000	-3.399

	C1	C2	Br3	H4
C1		1.2088	3.0257	1.0640
C2	1.2088		1.8168	2.2729
Br3	3.0257	1.8168		4.0897
H4	1.0640	2.2729	4.0897

Number	Element	Mulliken
1	C	-0.454
2	C	-0.221
3	Br	0.407
4	H	0.268

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBE1PBE/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>	85.777
(<r²>)^1/2	9.262