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	hartrees
Energy at 0K	-2646.770271
Energy at 298.15K	-2646.772768
HF Energy	-2646.308549
Nuclear repulsion energy	124.712704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3551	3363	90.50
2	Σ	2227	2110	7.91
3	Σ	637	603	0.61
4	Π	677	641	40.83
4	Π	677	641	40.83
5	Π	349	331	4.86
5	Π	349	331	4.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.300
C2	0.000	0.000	-1.097
Br3	0.000	0.000	0.678
H4	0.000	0.000	-3.361

	C1	C2	Br3	H4
C1		1.2023	2.9782	1.0614
C2	1.2023		1.7759	2.2637
Br3	2.9782	1.7759		4.0396
H4	1.0614	2.2637	4.0396

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCD/6-31G(2df,p)

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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