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	hartrees
Energy at 0K	-2650.453232
Energy at 298.15K
HF Energy	-2650.261794
Nuclear repulsion energy	123.484808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3501	3501	95.04
2	Σ	2149	2149	23.38
3	Σ	596	596	1.35
4	Π	624	624	52.17
4	Π	624	624	52.17
5	Π	291	291	6.10
5	Π	291	291	6.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.319
C2	0.000	0.000	-1.115
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.380

	C1	C2	Br3	H4
C1		1.2048	3.0047	1.0607
C2	1.2048		1.8000	2.2655
Br3	3.0047	1.8000		4.0655
H4	1.0607	2.2655	4.0655

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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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