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	hartrees
Energy at 0K	-25.156026
Energy at 298.15K	-25.158274
HF Energy	-25.156026
Nuclear repulsion energy	23.550466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3441	3353	82.09
2	Σ	2121	2067	20.91
3	Σ	553	539	0.62
4	Π	645	629	81.26
4	Π	645	629	81.26
5	Π	273	266	2.55
5	Π	273	266	2.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.372
C2	0.000	0.000	-1.150
Br3	0.000	0.000	0.702
H4	0.000	0.000	-3.439

	C1	C2	Br3	H4
C1		1.2219	3.0743	1.0671
C2	1.2219		1.8524	2.2890
Br3	3.0743	1.8524		4.1414
H4	1.0671	2.2890	4.1414

Number	Element	Mulliken
1	C	-0.461
2	C	-0.092
3	Br	0.285
4	H	0.269

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3LYP/CEP-121G

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>	58.428
(<r²>)^1/2	7.644