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	hartrees
Energy at 0K	-2646.547836
Energy at 298.15K	-2646.550280
HF Energy	-2646.114412
Nuclear repulsion energy	123.137534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3481	3379
2	Σ	2159	2096
3	Σ	594	577
4	Π	643	624
4	Π	643	624
5	Π	358	348
5	Π	358	348

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.329
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.687
H4	0.000	0.000	-3.398

	C1	C2	Br3	H4
C1		1.2151	3.0157	1.0695
C2	1.2151		1.8006	2.2846
Br3	3.0157	1.8006		4.0852
H4	1.0695	2.2846	4.0852

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD(T)=FULL/6-31G*

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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