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	hartrees
Energy at 0K	-2649.331718
Energy at 298.15K	-2649.334201
HF Energy	-2648.719104
Nuclear repulsion energy	124.266944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3519	3336	82.91
2	Σ	2202	2087	14.39
3	Σ	618	586	0.59
4	Π	688	652	40.52
4	Π	688	652	40.52
5	Π	339	321	7.36
5	Π	339	321	7.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.306
C2	0.000	0.000	-1.106
Br3	0.000	0.000	0.681
H4	0.000	0.000	-3.361

	C1	C2	Br3	H4
C1		1.1993	2.9867	1.0550
C2	1.1993		1.7873	2.2544
Br3	2.9867	1.7873		4.0417
H4	1.0550	2.2544	4.0417

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD=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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