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	hartrees
Energy at 0K	-2666.588421
Energy at 298.15K	-2666.590868
HF Energy	-2666.399859
Nuclear repulsion energy	125.119052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2218	2128	12.11
2	Σ	592	568	1.06
3	Π	361	347	2.00
4	Π	361	347	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.174
N2	0.000	0.000	-2.331
Br3	0.000	0.000	0.668

	C1	N2	Br3
C1		1.1575	1.8414
N2	1.1575		2.9990
Br3	1.8414	2.9990

Number	Element	Mulliken
1	C	-0.113
2	N	-0.042
3	Br	0.155

All results from a given calculation for BrCN (Cyanogen bromide)

using model chemistry: B2PLYP/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>	78.965
(<r²>)^1/2	8.886