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	hartrees
Energy at 0K	-2649.001714
Energy at 298.15K	-2649.003982
HF Energy	-2648.615048
Nuclear repulsion energy	122.748853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3503	3337	90.64
2	Σ	2089	1990	16.06
3	Σ	617	587	1.39
4	Π	603	574	36.92
4	Π	603	574	36.92
5	Π	288	274	3.40
5	Π	288	274	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.341
C2	0.000	0.000	-1.110
Br3	0.000	0.000	0.689
H4	0.000	0.000	-3.416

	C1	C2	Br3	H4
C1		1.2310	3.0303	1.0751
C2	1.2310		1.7993	2.3061
Br3	3.0303	1.7993		4.1054
H4	1.0751	2.3061	4.1054

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/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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