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	hartrees
Energy at 0K	-2649.032535
Energy at 298.15K	-2649.034335
HF Energy	-2648.609785
Nuclear repulsion energy	122.816566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3445	3316
2	Σ	2111	2032
3	Σ	598	576
4	Π	502	483
4	Π	502	483
5	Π	174	168
5	Π	174	168

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.334
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		1.2165	3.0231	1.0686
C2	1.2165		1.8066	2.2851
Br3	3.0231	1.8066		4.0918
H4	1.0686	2.2851	4.0918

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD(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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