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	hartrees
Energy at 0K	-2649.287132
Energy at 298.15K	-2649.289446
HF Energy	-2648.717822
Nuclear repulsion energy	123.542790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3474	3387
2	Σ	2129	2075
3	Σ	606	591
4	Π	619	603
4	Π	619	603
5	Π	300	292
5	Π	300	292

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.321
C2	0.000	0.000	-1.110
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.384

	C1	C2	Br3	H4
C1		1.2108	3.0060	1.0628
C2	1.2108		1.7951	2.2736
Br3	3.0060	1.7951		4.0688
H4	1.0628	2.2736	4.0688

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD(T)/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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