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	hartrees
Energy at 0K	-2648.721031
Energy at 298.15K	-2648.723660
HF Energy	-2648.721031
Nuclear repulsion energy	124.463491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3619	3274	97.39
2	Σ	2350	2126	17.56
3	Σ	639	578	0.21
4	Π	812	735	44.27
4	Π	812	735	44.27
5	Π	361	327	11.26
5	Π	361	327	11.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.294
C2	0.000	0.000	-1.115
Br3	0.000	0.000	0.680
H4	0.000	0.000	-3.348

	C1	C2	Br3	H4
C1		1.1792	2.9742	1.0538
C2	1.1792		1.7950	2.2330
Br3	2.9742	1.7950		4.0279
H4	1.0538	2.2330	4.0279

Number	Element	Mulliken
1	C	-2.292
2	C	1.350
3	Br	0.135
4	H	0.807

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HF/daug-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>	83.985
(<r²>)^1/2	9.164