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	hartrees
Energy at 0K	-2650.366871
Energy at 298.15K	-2650.369084
HF Energy	-2650.366871
Nuclear repulsion energy	123.011538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3425	3405	101.86
2	Σ	2122	2109	30.87
3	Σ	602	598	2.24
4	Π	584	581	36.71
4	Π	584	581	36.71
5	Π	278	276	3.68
5	Π	278	276	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.333
C2	0.000	0.000	-1.110
Br3	0.000	0.000	0.688
H4	0.000	0.000	-3.412

	C1	C2	Br3	H4
C1		1.2233	3.0211	1.0787
C2	1.2233		1.7978	2.3020
Br3	3.0211	1.7978		4.0997
H4	1.0787	2.3020	4.0997

Number	Element	Mulliken
1	C	-0.101
2	C	0.064
3	Br	0.040
4	H	-0.002

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBEPBE/cc-pVDZ

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>	85.499
(<r²>)^1/2	9.247