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	hartrees
Energy at 0K	-2650.520568
Energy at 298.15K	-2650.522969
HF Energy	-2650.315522
Nuclear repulsion energy	124.025118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3495	3353	93.89
2	Σ	2141	2054	25.69
3	Σ	609	584	1.12
4	Π	657	631	41.76
4	Π	657	631	41.76
5	Π	318	305	7.66
5	Π	318	305	7.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.311
C2	0.000	0.000	-1.107
Br3	0.000	0.000	0.682
H4	0.000	0.000	-3.369

	C1	C2	Br3	H4
C1		1.2035	2.9932	1.0581
C2	1.2035		1.7897	2.2617
Br3	2.9932	1.7897		4.0513
H4	1.0581	2.2617	4.0513

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=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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