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	hartrees
Energy at 0K	-2650.512686
Energy at 298.15K	-2650.515079
HF Energy	-2650.314580
Nuclear repulsion energy	123.981218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3497	3342	92.49
2	Σ	2145	2050	22.11
3	Σ	609	582	1.12
4	Π	650	622	43.86
4	Π	650	622	43.86
5	Π	318	304	6.40
5	Π	318	304	6.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.312
C2	0.000	0.000	-1.108
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.370

	C1	C2	Br3	H4
C1		1.2034	2.9940	1.0584
C2	1.2034		1.7906	2.2619
Br3	2.9940	1.7906		4.0525
H4	1.0584	2.2619	4.0525

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=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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