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	hartrees
Energy at 0K	-2649.097198
Energy at 298.15K	-2649.099519
HF Energy	-2648.628433
Nuclear repulsion energy	123.840412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3484	3287	90.94
2	Σ	2082	1964	20.47
3	Σ	619	584	1.05
4	Π	620	585	43.57
4	Π	620	585	43.57
5	Π	300	283	5.24
5	Π	300	283	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.318
C2	0.000	0.000	-1.104
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.381

	C1	C2	Br3	H4
C1		1.2140	3.0012	1.0629
C2	1.2140		1.7872	2.2769
Br3	3.0012	1.7872		4.0640
H4	1.0629	2.2769	4.0640

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/6-311+G(3df,2p)

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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