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	hartrees
Energy at 0K	-2649.060667
Energy at 298.15K	-2649.062762
HF Energy	-2648.620252
Nuclear repulsion energy	122.050013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3449	3319
2	Σ	2104	2025
3	Σ	595	573
4	Π	535	515
4	Π	535	515
5	Π	257	247
5	Π	257	247

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.351
C2	0.000	0.000	-1.122
Br3	0.000	0.000	0.693
H4	0.000	0.000	-3.428

	C1	C2	Br3	H4
C1		1.2294	3.0443	1.0771
C2	1.2294		1.8148	2.3066
Br3	3.0443	1.8148		4.1214
H4	1.0771	2.3066	4.1214

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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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