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	hartrees
Energy at 0K	-2637.785288
Energy at 298.15K
HF Energy	-2637.674306
Nuclear repulsion energy	123.097383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3511	3511	80.10
2	Σ	2168	2168	12.16
3	Σ	604	604	0.86
4	Π	728	728	49.42
4	Π	728	728	49.42
5	Π	336	336	7.08
5	Π	336	336	7.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.328
C2	0.000	0.000	-1.117
Br3	0.000	0.000	0.687
H4	0.000	0.000	-3.389

	C1	C2	Br3	H4
C1		1.2110	3.0156	1.0605
C2	1.2110		1.8046	2.2715
Br3	3.0156	1.8046		4.0761
H4	1.0605	2.2715	4.0761

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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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