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	hartrees
Energy at 0K	-2649.139536
Energy at 298.15K	-2649.141828
HF Energy	-2648.628883
Nuclear repulsion energy	123.372348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3455	3410
2	Σ	2118	2091
3	Σ	604	597
4	Π	620	612
4	Π	620	612
5	Π	291	287
5	Π	291	287

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.323
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.686
H4	0.000	0.000	-3.388

	C1	C2	Br3	H4
C1		1.2104	3.0091	1.0650
C2	1.2104		1.7987	2.2754
Br3	3.0091	1.7987		4.0742
H4	1.0650	2.2754	4.0742

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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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