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	hartrees
Energy at 0K	-2650.862935
Energy at 298.15K	-2650.864947
HF Energy	-2650.862935
Nuclear repulsion energy	122.574116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3389	3381	73.91
2	Σ	2101	2096	27.24
3	Σ	574	573	1.70
4	Π	528	527	50.81
4	Π	528	527	50.81
5	Π	239	238	1.48
5	Π	239	238	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.336
C2	0.000	0.000	-1.124
Br3	0.000	0.000	0.690
H4	0.000	0.000	-3.405

	C1	C2	Br3	H4
C1		1.2116	3.0260	1.0698
C2	1.2116		1.8145	2.2814
Br3	3.0260	1.8145		4.0959
H4	1.0698	2.2814	4.0959

Number	Element	Mulliken
1	C	-0.190
2	C	-0.136
3	Br	0.092
4	H	0.234

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: BLYP/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>	86.055
(<r²>)^1/2	9.277