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	hartrees
Energy at 0K	-2650.886976
Energy at 298.15K	-2650.889270
HF Energy	-2650.886976
Nuclear repulsion energy	123.118717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3484	3381	104.13
2	Σ	2174	2110	32.64
3	Σ	602	584	1.62
4	Π	597	579	46.01
4	Π	597	579	46.01
5	Π	302	293	6.47
5	Π	302	293	6.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.327
C2	0.000	0.000	-1.116
Br3	0.000	0.000	0.687
H4	0.000	0.000	-3.397

	C1	C2	Br3	H4
C1		1.2118	3.0146	1.0696
C2	1.2118		1.8028	2.2814
Br3	3.0146	1.8028		4.0842
H4	1.0696	2.2814	4.0842

Number	Element	Mulliken
1	C	0.776
2	C	-0.572
3	Br	0.400
4	H	-0.605

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3LYPultrafine/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>	85.685
(<r²>)^1/2	9.257