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	hartrees
Energy at 0K	-2649.041236
Energy at 298.15K	-2649.043381
HF Energy	-2648.620106
Nuclear repulsion energy	122.739882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3498	3390	88.45
2	Σ	2075	2011	22.35
3	Σ	614	595	1.29
4	Π	549	532	47.28
4	Π	549	532	47.28
5	Π	265	257	2.43
5	Π	265	257	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.342
C2	0.000	0.000	-1.110
Br3	0.000	0.000	0.689
H4	0.000	0.000	-3.415

	C1	C2	Br3	H4
C1		1.2317	3.0310	1.0728
C2	1.2317		1.7993	2.3045
Br3	3.0310	1.7993		4.1039
H4	1.0728	2.3045	4.1039

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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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