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	hartrees
Energy at 0K	-2649.033117
Energy at 298.15K	-2649.034903
HF Energy	-2648.609708
Nuclear repulsion energy	122.793059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3444	3316
2	Σ	2107	2029
3	Σ	598	575
4	Π	500	481
4	Π	500	481
5	Π	171	165
5	Π	171	165

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.335
C2	0.000	0.000	-1.118
Br3	0.000	0.000	0.689
H4	0.000	0.000	-3.403

	C1	C2	Br3	H4
C1		1.2170	3.0239	1.0687
C2	1.2170		1.8068	2.2857
Br3	3.0239	1.8068		4.0925
H4	1.0687	2.2857	4.0925

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD(T)/6-311G*

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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