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	hartrees
Energy at 0K	-2649.051325
Energy at 298.15K	-2649.053596
HF Energy	-2648.622180
Nuclear repulsion energy	122.833947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3514	3514	87.50
2	Σ	2205	2205	22.04
3	Σ	614	614	0.91
4	Π	597	597	45.49
4	Π	597	597	45.49
5	Π	290	290	4.60
5	Π	290	290	4.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.334
C2	0.000	0.000	-1.117
Br3	0.000	0.000	0.689
H4	0.000	0.000	-3.406

	C1	C2	Br3	H4
C1		1.2169	3.0226	1.0720
C2	1.2169		1.8057	2.2890
Br3	3.0226	1.8057		4.0947
H4	1.0720	2.2890	4.0947

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP3=FULL/aug-cc-pVDZ

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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