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	hartrees
Energy at 0K	-2649.056261
Energy at 298.15K	-2649.058498
HF Energy	-2648.621552
Nuclear repulsion energy	122.512496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3483	3483	79.45
2	Σ	2160	2160	16.91
3	Σ	606	606	0.69
4	Π	586	586	43.87
4	Π	586	586	43.87
5	Π	284	284	4.16
5	Π	284	284	4.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.341
C2	0.000	0.000	-1.119
Br3	0.000	0.000	0.691
H4	0.000	0.000	-3.415

	C1	C2	Br3	H4
C1		1.2215	3.0312	1.0740
C2	1.2215		1.8097	2.2955
Br3	3.0312	1.8097		4.1053
H4	1.0740	2.2955	4.1053

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD=FULL/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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