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	hartrees
Energy at 0K	-2636.401488
Energy at 298.15K	-2636.403768
HF Energy	-2636.074559
Nuclear repulsion energy	122.302548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3490	3309	68.04
2	Σ	2099	1990	7.88
3	Σ	596	565	0.99
4	Π	636	603	51.43
4	Π	636	603	51.43
5	Π	287	272	2.84
5	Π	287	272	2.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.345
C2	0.000	0.000	-1.123
Br3	0.000	0.000	0.692
H4	0.000	0.000	-3.409

	C1	C2	Br3	H4
C1		1.2219	3.0368	1.0640
C2	1.2219		1.8149	2.2859
Br3	3.0368	1.8149		4.1008
H4	1.0640	2.2859	4.1008

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2=FULL/3-21G*

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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