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	hartrees
Energy at 0K	-2649.150967
Energy at 298.15K	-2649.152942
HF Energy	-2648.663445
Nuclear repulsion energy	123.441892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3519	3336	86.75
2	Σ	2104	1995	18.86
3	Σ	600	569	1.49
4	Π	540	512	54.32
4	Π	540	512	54.32
5	Π	211	200	0.84
5	Π	211	200	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.324
C2	0.000	0.000	-1.111
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.385

	C1	C2	Br3	H4
C1		1.2130	3.0092	1.0616
C2	1.2130		1.7961	2.2746
Br3	3.0092	1.7961		4.0707
H4	1.0616	2.2746	4.0707

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/TZVP

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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