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	hartrees
Energy at 0K	-2648.997192
Energy at 298.15K	-2648.999065
HF Energy	-2648.609585
Nuclear repulsion energy	123.336158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3488	3315	79.20
2	Σ	2085	1981	13.53
3	Σ	614	584	1.25
4	Π	512	487	52.49
4	Π	512	487	52.49
5	Π	190	181	0.04
5	Π	190	181	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.327
C2	0.000	0.000	-1.109
Br3	0.000	0.000	0.686
H4	0.000	0.000	-3.393

	C1	C2	Br3	H4
C1		1.2185	3.0134	1.0654
C2	1.2185		1.7949	2.2839
Br3	3.0134	1.7949		4.0788
H4	1.0654	2.2839	4.0788

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/6-311G*

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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