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	hartrees
Energy at 0K	-2649.323531
Energy at 298.15K	-2649.325963
HF Energy	-2648.717817
Nuclear repulsion energy	124.509271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3521	3343	90.56
2	Σ	2112	2005	19.04
3	Σ	626	594	1.24
4	Π	645	613	41.84
4	Π	645	613	41.84
5	Π	333	316	6.16
5	Π	333	316	6.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.307
C2	0.000	0.000	-1.097
Br3	0.000	0.000	0.680
H4	0.000	0.000	-3.362

	C1	C2	Br3	H4
C1		1.2099	2.9863	1.0554
C2	1.2099		1.7764	2.2653
Br3	2.9863	1.7764		4.0417
H4	1.0554	2.2653	4.0417

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2=FULL/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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