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	hartrees
Energy at 0K	-2649.305546
Energy at 298.15K	-2649.307851
HF Energy	-2648.717825
Nuclear repulsion energy	123.456086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3458	3366
2	Σ	2068	2012
3	Σ	604	588
4	Π	614	597
4	Π	614	597
5	Π	299	291
5	Π	299	291

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.325
C2	0.000	0.000	-1.108
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.388

	C1	C2	Br3	H4
C1		1.2166	3.0102	1.0633
C2	1.2166		1.7936	2.2799
Br3	3.0102	1.7936		4.0736
H4	1.0633	2.2799	4.0736

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP4/aug-cc-pVTZ

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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