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	hartrees
Energy at 0K	-2649.268203
Energy at 298.15K	-2649.270635
HF Energy	-2648.719707
Nuclear repulsion energy	123.993464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3492	3342	84.97
2	Σ	2191	2097	16.76
3	Σ	616	590	0.64
4	Π	678	648	39.56
4	Π	678	648	39.56
5	Π	321	307	7.44
5	Π	321	307	7.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.310
C2	0.000	0.000	-1.109
Br3	0.000	0.000	0.682
H4	0.000	0.000	-3.371

	C1	C2	Br3	H4
C1		1.2017	2.9928	1.0610
C2	1.2017		1.7911	2.2627
Br3	2.9928	1.7911		4.0538
H4	1.0610	2.2627	4.0538

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCD/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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