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	hartrees
Energy at 0K	-2646.773651
Energy at 298.15K	-2646.776127
HF Energy	-2646.308352
Nuclear repulsion energy	124.617787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3544	3351	88.64
2	Σ	2214	2093	7.64
3	Σ	635	600	0.58
4	Π	667	630	40.76
4	Π	667	630	40.76
5	Π	345	326	4.62
5	Π	345	326	4.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.302
C2	0.000	0.000	-1.098
Br3	0.000	0.000	0.679
H4	0.000	0.000	-3.364

	C1	C2	Br3	H4
C1		1.2042	2.9809	1.0616
C2	1.2042		1.7768	2.2658
Br3	2.9809	1.7768		4.0425
H4	1.0616	2.2658	4.0425

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD/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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