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	hartrees
Energy at 0K	-2650.343422
Energy at 298.15K	-2650.345551
HF Energy	-2650.212518
Nuclear repulsion energy	123.451626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3485	3485	77.35
2	Σ	2138	2138	18.22
3	Σ	604	604	1.23
4	Π	567	567	50.94
4	Π	567	567	50.94
5	Π	256	256	2.01
5	Π	256	256	2.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.321
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.384

	C1	C2	Br3	H4
C1		1.2075	3.0064	1.0632
C2	1.2075		1.7989	2.2708
Br3	3.0064	1.7989		4.0696
H4	1.0632	2.2708	4.0696

Number	Element	Mulliken
1	C	-0.206
2	C	-0.134
3	Br	0.081
4	H	0.259

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP/6-311G*

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>	85.085
(<r²>)^1/2	9.224