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	hartrees
Energy at 0K	-2649.437032
Energy at 298.15K	-2649.439217
HF Energy	-2648.612906
Nuclear repulsion energy	123.559635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3515	3334	86.41
2	Σ	2091	1984	16.05
3	Σ	617	585	1.35
4	Π	600	569	44.61
4	Π	600	569	44.61
5	Π	256	243	2.25
5	Π	256	243	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.324
C2	0.000	0.000	-1.106
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.387

	C1	C2	Br3	H4
C1		1.2171	3.0083	1.0637
C2	1.2171		1.7912	2.2808
Br3	3.0083	1.7912		4.0720
H4	1.0637	2.2808	4.0720

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2=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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