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	hartrees
Energy at 0K	-2621.340117
Energy at 298.15K
HF Energy	-2621.283060
Nuclear repulsion energy	122.611899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3714	3714	162.03
2	Σ	2337	2337	2.02
3	Σ	631	631	1.93
4	Π	732	732	15.06
4	Π	732	732	15.06
5	Π	330	330	0.46
5	Π	330	330	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.333
C2	0.000	0.000	-1.124
Br3	0.000	0.000	0.690
H4	0.000	0.000	-3.412

	C1	C2	Br3	H4
C1		1.2093	3.0234	1.0786
C2	1.2093		1.8141	2.2879
Br3	3.0234	1.8141		4.1021
H4	1.0786	2.2879	4.1021

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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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