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	hartrees
Energy at 0K	-2648.102173
Energy at 298.15K
HF Energy	-2647.922815
Nuclear repulsion energy	125.252705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3546	3546	96.88
2	Σ	2180	2180	13.92
3	Σ	644	644	1.12
4	Π	656	656	42.51
4	Π	656	656	42.51
5	Π	358	358	4.93
5	Π	358	358	4.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.293
C2	0.000	0.000	-1.088
Br3	0.000	0.000	0.675
H4	0.000	0.000	-3.353

	C1	C2	Br3	H4
C1		1.2051	2.9686	1.0595
C2	1.2051		1.7635	2.2646
Br3	2.9686	1.7635		4.0282
H4	1.0595	2.2646	4.0282

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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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