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	hartrees
Energy at 0K	-2650.457841
Energy at 298.15K	-2650.460221
HF Energy	-2650.457841
Nuclear repulsion energy	123.862805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3510	3374	107.63
2	Σ	2208	2123	26.05
3	Σ	624	600	1.85
4	Π	653	628	37.83
4	Π	653	628	37.83
5	Π	309	297	5.75
5	Π	309	297	5.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.315
C2	0.000	0.000	-1.105
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.387

	C1	C2	Br3	H4
C1		1.2109	2.9984	1.0721
C2	1.2109		1.7876	2.2830
Br3	2.9984	1.7876		4.0705
H4	1.0721	2.2830	4.0705

Number	Element	Mulliken
1	C	-0.093
2	C	0.033
3	Br	0.033
4	H	0.027

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBE1PBE/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>	84.494
(<r²>)^1/2	9.192