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	hartrees
Energy at 0K	-2646.309743
Energy at 298.15K	-2646.312476
HF Energy	-2646.309743
Nuclear repulsion energy	125.579361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3662	3316	93.81
2	Σ	2392	2166	8.77
3	Σ	665	602	0.33
4	Π	832	753	42.50
4	Π	832	753	42.50
5	Π	398	361	8.15
5	Π	398	361	8.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.278
C2	0.000	0.000	-1.098
Br3	0.000	0.000	0.674
H4	0.000	0.000	-3.332

	C1	C2	Br3	H4
C1		1.1796	2.9514	1.0541
C2	1.1796		1.7718	2.2338
Br3	2.9514	1.7718		4.0055
H4	1.0541	2.2338	4.0055

Number	Element	Mulliken
1	C	-0.394
2	C	-0.103
3	Br	0.232
4	H	0.265

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HF/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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<r²>	82.549
(<r²>)^1/2	9.086