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	hartrees
Energy at 0K	-2650.771714
Energy at 298.15K	-2650.773908
HF Energy	-2650.771714
Nuclear repulsion energy	123.846214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3471	3343	75.71
2	Σ	2163	2083	27.41
3	Σ	605	582	1.69
4	Π	586	564	50.19
4	Π	586	564	50.19
5	Π	272	262	3.17
5	Π	272	262	3.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.314
C2	0.000	0.000	-1.109
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.378

	C1	C2	Br3	H4
C1		1.2048	2.9969	1.0644
C2	1.2048		1.7921	2.2692
Br3	2.9969	1.7921		4.0613
H4	1.0644	2.2692	4.0613

Number	Element	Mulliken
1	C	-0.205
2	C	-0.117
3	Br	0.087
4	H	0.235

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: TPSSh/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>	84.512
(<r²>)^1/2	9.193