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	hartrees
Energy at 0K	-2666.925220
Energy at 298.15K
HF Energy	-2666.925220
Nuclear repulsion energy	125.442991

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	2265	2265	25.61	83.96	0.27	0.42
2	Σ	594	594	1.60	6.45	0.15	0.26
3	Π	369	369	1.47	1.35	0.75	0.86
3	Π	369	369	1.47	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.133
N2	0.000	0.000	-2.292
Br3	0.000	0.000	0.653

	C1	N2	Br3
C1		1.1584	1.7859
N2	1.1584		2.9443
Br3	1.7859	2.9443

Number	Element	Mulliken
1	C	-0.162
2	N	-0.003
3	Br	0.165

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

using model chemistry: TPSSh/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>	78.459
(<r²>)^1/2	8.858