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	hartrees
Energy at 0K	-2650.460659
Energy at 298.15K	-2650.463021
HF Energy	-2650.460659
Nuclear repulsion energy	124.234497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3496	3354	100.15
2	Σ	2198	2109	25.80
3	Σ	620	594	1.70
4	Π	651	625	46.06
4	Π	651	625	46.06
5	Π	303	291	6.18
5	Π	303	291	6.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.306
C2	0.000	0.000	-1.105
Br3	0.000	0.000	0.681
H4	0.000	0.000	-3.370

	C1	C2	Br3	H4
C1		1.2012	2.9873	1.0639
C2	1.2012		1.7861	2.2650
Br3	2.9873	1.7861		4.0512
H4	1.0639	2.2650	4.0512

Number	Element	Mulliken
1	C	-0.094
2	C	-0.123
3	Br	0.094
4	H	0.123

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBE1PBE/6-311G**

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>	84.135
(<r²>)^1/2	9.173