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	hartrees
Energy at 0K	-2650.316816
Energy at 298.15K	-2650.312250
HF Energy	-2650.598222
Nuclear repulsion energy	123.963063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3520	3397	98.01
2	Σ	2207	2130	17.69
3	Σ	630	608	1.30
4	Π	650	628	43.85
4	Π	650	628	43.85
5	Π	356	343	4.80
5	Π	356	343	4.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.294
C2	0.000	0.000	-1.093
Br3	0.000	0.000	0.677
H4	0.000	0.000	-3.356

	C1	C2	Br3	H4
C1		1.2014	2.9707	1.0615
C2	1.2014		1.7693	2.2628
Br3	2.9707	1.7693		4.0321
H4	1.0615	2.2628	4.0321

Number	Element	Mulliken
1	C	-0.494
2	C	0.091
3	Br	0.188
4	H	0.216

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: G4

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>	83.131
(<r²>)^1/2	9.118