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	hartrees
Energy at 0K	-2666.560428
Energy at 298.15K
HF Energy	-2666.357154
Nuclear repulsion energy	125.193866

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	2220	2220	13.02	80.70	0.26	0.41
2	Σ	595	595	1.10	5.85	0.15	0.26
3	Π	362	362	1.90	1.20	0.75	0.86
3	Π	362	362	1.90	1.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.135
N2	0.000	0.000	-2.296
Br3	0.000	0.000	0.654

	C1	N2	Br3
C1		1.1611	1.7892
N2	1.1611		2.9504
Br3	1.7892	2.9504

Number	Element	Mulliken
1	C	-0.142
2	N	-0.045
3	Br	0.187

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

using model chemistry: B2PLYP/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>	78.894
(<r²>)^1/2	8.882