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	hartrees
Energy at 0K	-2650.467406
Energy at 298.15K	-2650.469699
HF Energy	-2650.467406
Nuclear repulsion energy	123.663433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3401	3363	98.39
2	Σ	2109	2085	37.52
3	Σ	602	596	1.91
4	Π	599	593	44.39
4	Π	599	593	44.39
5	Π	301	297	6.36
5	Π	301	297	6.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.319
C2	0.000	0.000	-1.108
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.388

	C1	C2	Br3	H4
C1		1.2111	3.0029	1.0696
C2	1.2111		1.7918	2.2807
Br3	3.0029	1.7918		4.0725
H4	1.0696	2.2807	4.0725

Number	Element	Mulliken
1	C	-0.927
2	C	0.260
3	Br	0.172
4	H	0.495

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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>	85.099
(<r²>)^1/2	9.225