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	hartrees
Energy at 0K	-2650.491249
Energy at 298.15K	-2650.493644
HF Energy	-2650.491249
Nuclear repulsion energy	124.145445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3493	3353	106.31
2	Σ	2200	2112	30.49
3	Σ	610	586	1.86
4	Π	659	633	51.54
4	Π	659	633	51.54
5	Π	316	303	8.89
5	Π	316	303	8.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.307
C2	0.000	0.000	-1.107
Br3	0.000	0.000	0.682
H4	0.000	0.000	-3.371

	C1	C2	Br3	H4
C1		1.2000	2.9886	1.0636
C2	1.2000		1.7887	2.2636
Br3	2.9886	1.7887		4.0523
H4	1.0636	2.2636	4.0523

Number	Element	Mulliken
1	C	0.041
2	C	-0.261
3	Br	0.035
4	H	0.185

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HSEh1PBE/TZVP

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>	84.328
(<r²>)^1/2	9.183