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	hartrees
Energy at 0K	-2649.038491
Energy at 298.15K	-2649.040739
HF Energy	-2648.621633
Nuclear repulsion energy	122.481342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3480	3357	80.47
2	Σ	2169	2092	17.29
3	Σ	606	585	0.78
4	Π	584	563	44.20
4	Π	584	563	44.20
5	Π	289	279	4.20
5	Π	289	279	4.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.341
C2	0.000	0.000	-1.120
Br3	0.000	0.000	0.691
H4	0.000	0.000	-3.415

	C1	C2	Br3	H4
C1		1.2206	3.0315	1.0749
C2	1.2206		1.8108	2.2955
Br3	3.0315	1.8108		4.1063
H4	1.0749	2.2955	4.1063

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCD/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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