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	hartrees
Energy at 0K	-2646.562139
Energy at 298.15K	-2646.564885
HF Energy	-2646.144360
Nuclear repulsion energy	123.836132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3565	3321	85.55
2	Σ	2246	2092	20.06
3	Σ	614	572	1.11
4	Π	719	670	49.39
4	Π	719	670	49.39
5	Π	468	436	12.74
5	Π	468	436	12.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.314
C2	0.000	0.000	-1.109
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.375

	C1	C2	Br3	H4
C1		1.2055	2.9978	1.0604
C2	1.2055		1.7923	2.2659
Br3	2.9978	1.7923		4.0582
H4	1.0604	2.2659	4.0582

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP3=FULL/6-31+G**

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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