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	hartrees
Energy at 0K	-2648.720008
Energy at 298.15K	-2648.722651
HF Energy	-2648.720008
Nuclear repulsion energy	124.439457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3624	3298	95.62
2	Σ	2354	2142	14.96
3	Σ	639	582	0.19
4	Π	812	739	46.53
4	Π	812	739	46.53
5	Π	363	330	10.05
5	Π	363	330	10.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.295
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		1.1793	2.9747	1.0535
C2	1.1793		1.7954	2.2329
Br3	2.9747	1.7954		4.0283
H4	1.0535	2.2329	4.0283

Number	Element	Mulliken
1	C	-0.088
2	C	-0.141
3	Br	0.022
4	H	0.208

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HF/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>	83.941
(<r²>)^1/2	9.162