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	hartrees
Energy at 0K	-2621.466454
Energy at 298.15K	-2621.468832
HF Energy	-2621.466454
Nuclear repulsion energy	123.594340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3726	3290	197.78
2	Σ	2417	2134	4.35
3	Σ	645	570	3.22
4	Π	741	654	17.71
4	Π	741	654	17.71
5	Π	349	308	0.67
5	Π	349	308	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.315
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.393

	C1	C2	Br3	H4
C1		1.2018	2.9995	1.0780
C2	1.2018		1.7978	2.2797
Br3	2.9995	1.7978		4.0775
H4	1.0780	2.2797	4.0775

Number	Element	Mulliken
1	C	-0.127
2	C	-0.147
3	Br	0.150
4	H	0.124

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HSEh1PBE/STO-3G

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>	83.578
(<r²>)^1/2	9.142