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	hartrees
Energy at 0K	-2620.111683
Energy at 298.15K	-2620.113982
HF Energy	-2619.947524
Nuclear repulsion energy	121.751307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3731	3253	124.21
2	Σ	2244	1957	0.60
3	Σ	634	552	0.90
4	Π	728	635	11.99
4	Π	728	635	11.99
5	Π	321	280	0.22
5	Π	321	280	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.352
C2	0.000	0.000	-1.130
Br3	0.000	0.000	0.695
H4	0.000	0.000	-3.433

	C1	C2	Br3	H4
C1		1.2220	3.0471	1.0807
C2	1.2220		1.8251	2.3027
Br3	3.0471	1.8251		4.1278
H4	1.0807	2.3027	4.1278

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/STO-3G

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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