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	hartrees
Energy at 0K	-2649.161168
Energy at 298.15K	-2649.163276
HF Energy	-2648.664497
Nuclear repulsion energy	123.165113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3511	3351	77.36
2	Σ	2182	2083	13.54
3	Σ	591	564	0.67
4	Π	578	552	50.38
4	Π	578	552	50.38
5	Π	243	232	2.56
5	Π	243	232	2.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.324
C2	0.000	0.000	-1.120
Br3	0.000	0.000	0.687
H4	0.000	0.000	-3.386

	C1	C2	Br3	H4
C1		1.2043	3.0111	1.0621
C2	1.2043		1.8068	2.2664
Br3	3.0111	1.8068		4.0732
H4	1.0621	2.2664	4.0732

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD/TZVP

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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