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	hartrees
Energy at 0K	-2649.243763
Energy at 298.15K	-2649.246095
HF Energy	-2648.665133
Nuclear repulsion energy	123.547110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3546	3311	85.88
2	Σ	2236	2088	17.82
3	Σ	600	561	0.82
4	Π	650	607	49.51
4	Π	650	607	49.51
5	Π	296	276	6.07
5	Π	296	276	6.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.316
C2	0.000	0.000	-1.118
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.375

	C1	C2	Br3	H4
C1		1.1980	3.0007	1.0593
C2	1.1980		1.8027	2.2573
Br3	3.0007	1.8027		4.0600
H4	1.0593	2.2573	4.0600

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP3=FULL/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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