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	hartrees
Energy at 0K	-2637.677950
Energy at 298.15K	-2637.680781
HF Energy	-2637.677950
Nuclear repulsion energy	122.406423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3527	3398	89.94
2	Σ	2255	2172	17.14
3	Σ	612	590	0.52
4	Π	910	877	33.51
4	Π	910	877	33.51
5	Π	444	427	20.73
5	Π	444	427	20.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.335
C2	0.000	0.000	-1.133
Br3	0.000	0.000	0.692
H4	0.000	0.000	-3.396

	C1	C2	Br3	H4
C1		1.2016	3.0262	1.0611
C2	1.2016		1.8246	2.2627
Br3	3.0262	1.8246		4.0873
H4	1.0611	2.2627	4.0873

Number	Element	Mulliken
1	C	-0.429
2	C	-0.318
3	Br	0.463
4	H	0.284

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HSEh1PBE/3-21G

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>	85.928
(<r²>)^1/2	9.270