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	hartrees
Energy at 0K	-2649.347509
Energy at 298.15K	-2649.349946
HF Energy	-2648.718610
Nuclear repulsion energy	124.595314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3523	3352	91.18
2	Σ	2106	2003	22.20
3	Σ	626	596	1.19
4	Π	654	623	39.27
4	Π	654	623	39.27
5	Π	331	315	7.87
5	Π	331	315	7.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.306
C2	0.000	0.000	-1.096
Br3	0.000	0.000	0.679
H4	0.000	0.000	-3.360

	C1	C2	Br3	H4
C1		1.2100	2.9847	1.0539
C2	1.2100		1.7747	2.2640
Br3	2.9847	1.7747		4.0386
H4	1.0539	2.2640	4.0386

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2=FULL/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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