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	hartrees
Energy at 0K	-2650.474576
Energy at 298.15K	-2650.476836
HF Energy	-2650.215672
Nuclear repulsion energy	123.533100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3499	3499	90.42
2	Σ	2140	2140	19.60
3	Σ	605	605	1.26
4	Π	623	623	45.36
4	Π	623	623	45.36
5	Π	277	277	4.09
5	Π	277	277	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.320
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.381

	C1	C2	Br3	H4
C1		1.2069	3.0046	1.0617
C2	1.2069		1.7977	2.2686
Br3	3.0046	1.7977		4.0663
H4	1.0617	2.2686	4.0663

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=FULL/6-311G**

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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