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	hartrees
Energy at 0K	-2647.979702
Energy at 298.15K	-2647.982311
HF Energy	-2647.979702
Nuclear repulsion energy	124.516821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3515	3355	98.72
2	Σ	2222	2121	23.14
3	Σ	622	594	2.11
4	Π	719	686	41.21
4	Π	719	686	41.21
5	Π	391	373	8.66
5	Π	391	373	8.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.304
C2	0.000	0.000	-1.098
Br3	0.000	0.000	0.679
H4	0.000	0.000	-3.369

	C1	C2	Br3	H4
C1		1.2058	2.9834	1.0653
C2	1.2058		1.7776	2.2711
Br3	2.9834	1.7776		4.0487
H4	1.0653	2.2711	4.0487

Number	Element	Mulliken
1	C	-0.236
2	C	0.081
3	Br	-0.047
4	H	0.202

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HSEh1PBE/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>	83.639
(<r²>)^1/2	9.145