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	hartrees
Energy at 0K	-2650.778766
Energy at 298.15K	-2650.781028
HF Energy	-2650.778766
Nuclear repulsion energy	123.465346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3486	3372	94.82
2	Σ	2163	2092	35.17
3	Σ	608	588	1.81
4	Π	586	567	48.52
4	Π	586	567	48.52
5	Π	293	284	4.94
5	Π	293	284	4.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.323
C2	0.000	0.000	-1.109
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.393

	C1	C2	Br3	H4
C1		1.2140	3.0083	1.0696
C2	1.2140		1.7943	2.2836
Br3	3.0083	1.7943		4.0779
H4	1.0696	2.2836	4.0779

Number	Element	Mulliken
1	C	0.588
2	C	-0.451
3	Br	0.325
4	H	-0.463

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: TPSSh/aug-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>	85.191
(<r²>)^1/2	9.230