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	hartrees
Energy at 0K	-2621.240956
Energy at 298.15K	-2621.243157
HF Energy	-2621.240956
Nuclear repulsion energy	122.786146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3614	3301	185.57
2	Σ	2308	2109	8.44
3	Σ	620	567	3.85
4	Π	651	595	18.57
4	Π	651	595	18.57
5	Π	315	288	0.49
5	Π	315	288	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.333
C2	0.000	0.000	-1.117
Br3	0.000	0.000	0.689
H4	0.000	0.000	-3.419

	C1	C2	Br3	H4
C1		1.2165	3.0222	1.0857
C2	1.2165		1.8057	2.3022
Br3	3.0222	1.8057		4.1079
H4	1.0857	2.3022	4.1079

Number	Element	Mulliken
1	C	-0.132
2	C	-0.152
3	Br	0.162
4	H	0.122

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBEPBE/STO-3G

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>	84.544
(<r²>)^1/2	9.195