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	hartrees
Energy at 0K	-2650.544433
Energy at 298.15K	-2650.546868
HF Energy	-2650.544433
Nuclear repulsion energy	124.429139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3484	3351	102.41
2	Σ	2191	2107	31.75
3	Σ	620	596	1.52
4	Π	669	643	43.33
4	Π	669	643	43.33
5	Π	325	313	8.26
5	Π	325	313	8.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.302
C2	0.000	0.000	-1.103
Br3	0.000	0.000	0.680
H4	0.000	0.000	-3.365

	C1	C2	Br3	H4
C1		1.1989	2.9824	1.0631
C2	1.1989		1.7835	2.2619
Br3	2.9824	1.7835		4.0454
H4	1.0631	2.2619	4.0454

Number	Element	Mulliken
1	C	-0.976
2	C	0.346
3	Br	0.143
4	H	0.488

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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>	84.109
(<r²>)^1/2	9.171