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	hartrees
Energy at 0K	-2650.361240
Energy at 298.15K	-2650.363493
HF Energy	-2650.219750
Nuclear repulsion energy	122.972743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3497	3363	96.51
2	Σ	2133	2052	26.65
3	Σ	606	583	1.32
4	Π	583	561	46.31
4	Π	583	561	46.31
5	Π	291	280	4.97
5	Π	291	280	4.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.333
C2	0.000	0.000	-1.114
Br3	0.000	0.000	0.688
H4	0.000	0.000	-3.402

	C1	C2	Br3	H4
C1		1.2187	3.0207	1.0697
C2	1.2187		1.8020	2.2884
Br3	3.0207	1.8020		4.0904
H4	1.0697	2.2884	4.0904

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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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