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	hartrees
Energy at 0K	-2666.518441
Energy at 298.15K
HF Energy	-2666.518441
Nuclear repulsion energy	124.827851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	2201	2174	24.74	81.55	0.27	0.43
2	Σ	581	574	2.53	7.52	0.16	0.27
3	Π	359	355	1.09	1.21	0.75	0.86
3	Π	359	355	1.09	1.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.137
N2	0.000	0.000	-2.304
Br3	0.000	0.000	0.656

	C1	N2	Br3
C1		1.1677	1.7925
N2	1.1677		2.9602
Br3	1.7925	2.9602

Number	Element	Mulliken
1	C	-0.183
2	N	-0.003
3	Br	0.186

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

using model chemistry: PBEPBE/Def2TZVPP

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>	79.136
(<r²>)^1/2	8.896