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	hartrees
Energy at 0K	-2650.871594
Energy at 298.15K	-2650.873965
HF Energy	-2650.871594
Nuclear repulsion energy	124.141143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3470	3349	96.24
2	Σ	2160	2085	32.97
3	Σ	607	586	1.55
4	Π	642	620	44.71
4	Π	642	620	44.71
5	Π	312	301	6.81
5	Π	312	301	6.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.308
C2	0.000	0.000	-1.106
Br3	0.000	0.000	0.682
H4	0.000	0.000	-3.371

	C1	C2	Br3	H4
C1		1.2023	2.9898	1.0628
C2	1.2023		1.7875	2.2650
Br3	2.9898	1.7875		4.0526
H4	1.0628	2.2650	4.0526

Number	Element	Mulliken
1	C	-0.785
2	C	0.409
3	Br	0.082
4	H	0.294

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: TPSSh/aug-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>	84.388
(<r²>)^1/2	9.186