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	hartrees
Energy at 0K	-2621.760783
Energy at 298.15K	-2621.763108
HF Energy	-2621.760783
Nuclear repulsion energy	122.950020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3680	3284	182.80
2	Σ	2375	2120	4.69
3	Σ	626	559	2.83
4	Π	723	645	17.33
4	Π	723	645	17.33
5	Π	336	300	0.70
5	Π	336	300	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.326
C2	0.000	0.000	-1.121
Br3	0.000	0.000	0.688
H4	0.000	0.000	-3.406

	C1	C2	Br3	H4
C1		1.2051	3.0143	1.0799
C2	1.2051		1.8092	2.2850
Br3	3.0143	1.8092		4.0942
H4	1.0799	2.2850	4.0942

Number	Element	Mulliken
1	C	-0.125
2	C	-0.150
3	Br	0.156
4	H	0.119

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3LYP/STO-3G

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>	84.279
(<r²>)^1/2	9.180