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	hartrees
Energy at 0K	-2650.955925
Energy at 298.15K	-2650.958171
HF Energy	-2650.955925
Nuclear repulsion energy	122.872248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3403	3393	90.91
2	Σ	2103	2097	30.97
3	Σ	577	576	1.60
4	Π	594	592	45.20
4	Π	594	592	45.20
5	Π	291	290	5.05
5	Π	291	290	5.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.330
C2	0.000	0.000	-1.121
Br3	0.000	0.000	0.689
H4	0.000	0.000	-3.397

	C1	C2	Br3	H4
C1		1.2091	3.0190	1.0662
C2	1.2091		1.8099	2.2754
Br3	3.0190	1.8099		4.0852
H4	1.0662	2.2754	4.0852

Number	Element	Mulliken
1	C	-0.107
2	C	-0.123
3	Br	0.089
4	H	0.141

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: BLYP/cc-pVTZ

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>	85.865
(<r²>)^1/2	9.266