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	hartrees
Energy at 0K	-2650.373933
Energy at 298.15K	-2650.376095
HF Energy	-2650.373933
Nuclear repulsion energy	122.996202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3419	3398	102.47
2	Σ	2111	2098	39.39
3	Σ	602	599	2.27
4	Π	534	531	48.13
4	Π	534	531	48.13
5	Π	282	280	4.11
5	Π	282	280	4.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.334
C2	0.000	0.000	-1.110
Br3	0.000	0.000	0.688
H4	0.000	0.000	-3.410

	C1	C2	Br3	H4
C1		1.2232	3.0215	1.0768
C2	1.2232		1.7983	2.3000
Br3	3.0215	1.7983		4.0983
H4	1.0768	2.3000	4.0983

Number	Element	Mulliken
1	C	0.661
2	C	-0.498
3	Br	0.375
4	H	-0.538

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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>	85.902
(<r²>)^1/2	9.268