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	hartrees
Energy at 0K	-2648.331011
Energy at 298.15K	-2648.333732
HF Energy	-2648.331011
Nuclear repulsion energy	124.210729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3496	3365	96.94
2	Σ	2174	2092	37.62
3	Σ	612	589	2.26
4	Π	700	674	52.08
4	Π	700	674	52.08
5	Π	464	446	13.66
5	Π	464	446	13.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.311
C2	0.000	0.000	-1.100
Br3	0.000	0.000	0.681
H4	0.000	0.000	-3.376

	C1	C2	Br3	H4
C1		1.2111	2.9920	1.0654
C2	1.2111		1.7809	2.2764
Br3	2.9920	1.7809		4.0574
H4	1.0654	2.2764	4.0574

Number	Element	Mulliken
1	C	-0.268
2	C	0.017
3	Br	0.021
4	H	0.231

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: TPSSh/6-31+G**

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>	84.419
(<r²>)^1/2	9.188