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	hartrees
Energy at 0K	-2649.277088
Energy at 298.15K	-2649.279233
HF Energy	-2648.663784
Nuclear repulsion energy	122.874591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3490	3336
2	Σ	2134	2040
3	Σ	583	557
4	Π	576	550
4	Π	576	550
5	Π	260	248
5	Π	260	248

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.331
C2	0.000	0.000	-1.121
Br3	0.000	0.000	0.689
H4	0.000	0.000	-3.394

	C1	C2	Br3	H4
C1		1.2101	3.0197	1.0630
C2	1.2101		1.8096	2.2730
Br3	3.0197	1.8096		4.0826
H4	1.0630	2.2730	4.0826

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD(T)=FULL/TZVP

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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