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	hartrees
Energy at 0K	-2648.436592
Energy at 298.15K	-2648.439219
HF Energy	-2648.436592
Nuclear repulsion energy	122.925476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3412	3394	96.98
2	Σ	2106	2095	39.46
3	Σ	581	577	2.29
4	Π	641	638	50.07
4	Π	641	638	50.07
5	Π	453	451	13.89
5	Π	453	451	13.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.334
C2	0.000	0.000	-1.114
Br3	0.000	0.000	0.688
H4	0.000	0.000	-3.405

	C1	C2	Br3	H4
C1		1.2198	3.0220	1.0715
C2	1.2198		1.8022	2.2913
Br3	3.0220	1.8022		4.0935
H4	1.0715	2.2913	4.0935

Number	Element	Mulliken
1	C	-0.283
2	C	0.096
3	Br	0.013
4	H	0.175

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: BLYP/6-31+G**

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>	86.086
(<r²>)^1/2	9.278