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	hartrees
Energy at 0K	-2649.261536
Energy at 298.15K	-2649.263888
HF Energy	-2648.718032
Nuclear repulsion energy	124.099685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3491	3326	91.04
2	Σ	2084	1986	21.67
3	Σ	621	592	1.21
4	Π	626	596	41.46
4	Π	626	596	41.46
5	Π	308	294	5.79
5	Π	308	294	5.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.315
C2	0.000	0.000	-1.100
Br3	0.000	0.000	0.682
H4	0.000	0.000	-3.376

	C1	C2	Br3	H4
C1		1.2149	2.9964	1.0611
C2	1.2149		1.7815	2.2760
Br3	2.9964	1.7815		4.0575
H4	1.0611	2.2760	4.0575

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/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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