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	hartrees
Energy at 0K	-2646.454331
Energy at 298.15K	-2646.456925
HF Energy	-2646.116060
Nuclear repulsion energy	123.827307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3568	3304	78.19
2	Σ	2272	2104	9.73
3	Σ	616	570	0.85
4	Π	733	678	43.27
4	Π	733	678	43.27
5	Π	384	355	7.41
5	Π	384	355	7.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.312
C2	0.000	0.000	-1.111
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.376

	C1	C2	Br3	H4
C1		1.2011	2.9957	1.0636
C2	1.2011		1.7947	2.2646
Br3	2.9957	1.7947		4.0593
H4	1.0636	2.2646	4.0593

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CISD/6-31G*

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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