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	hartrees
Energy at 0K	-2649.054477
Energy at 298.15K	-2649.056988
HF Energy	-2648.630737
Nuclear repulsion energy	124.389151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3553	3283	94.26
2	Σ	2257	2086	17.61
3	Σ	631	583	0.51
4	Π	723	668	42.09
4	Π	723	668	42.09
5	Π	336	310	8.28
5	Π	336	310	8.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.300
C2	0.000	0.000	-1.109
Br3	0.000	0.000	0.680
H4	0.000	0.000	-3.358

	C1	C2	Br3	H4
C1		1.1917	2.9806	1.0579
C2	1.1917		1.7889	2.2496
Br3	2.9806	1.7889		4.0385
H4	1.0579	2.2496	4.0385

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CID/6-311+G(3df,2p)

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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