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	hartrees
Energy at 0K	-89.539933
Energy at 298.15K	-89.542108
HF Energy	-89.323381
Nuclear repulsion energy	39.611876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3473	3353	53.34
2	Σ	2024	1954	9.95
3	Σ	545	526	0.05
4	Π	609	587	61.69
4	Π	609	587	61.69
5	Π	272	262	7.27
5	Π	272	262	7.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.399
C2	0.000	0.000	-1.156
Br3	0.000	0.000	0.709
H4	0.000	0.000	-3.471

	C1	C2	Br3	H4
C1		1.2435	3.1080	1.0717
C2	1.2435		1.8645	2.3152
Br3	3.1080	1.8645		4.1797
H4	1.0717	2.3152	4.1797

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/SDD

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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