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	hartrees
Energy at 0K	-2648.970196
Energy at 298.15K	-2648.972486
HF Energy	-2648.611786
Nuclear repulsion energy	123.722948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3537	3273	76.27
2	Σ	2236	2069	11.85
3	Σ	623	576	0.61
4	Π	624	577	49.91
4	Π	624	577	49.91
5	Π	288	266	3.39
5	Π	288	266	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.314
C2	0.000	0.000	-1.114
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.376

	C1	C2	Br3	H4
C1		1.1997	2.9975	1.0621
C2	1.1997		1.7977	2.2618
Br3	2.9975	1.7977		4.0595
H4	1.0621	2.2618	4.0595

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CISD/6-311G*

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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