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	hartrees
Energy at 0K	-2666.460001
Energy at 298.15K
HF Energy	-2666.460001
Nuclear repulsion energy	124.091448

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	2202	2189	25.11	59.12	0.29	0.45
2	Σ	578	575	2.97	6.96	0.23	0.37
3	Π	355	353	0.85	0.94	0.75	0.86
3	Π	355	353	0.85	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.141
N2	0.000	0.000	-2.320
Br3	0.000	0.000	0.660

	C1	N2	Br3
C1		1.1790	1.8004
N2	1.1790		2.9794
Br3	1.8004	2.9794

Number	Element	Mulliken
1	C	-0.061
2	N	-0.096
3	Br	0.157

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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>	79.510
(<r²>)^1/2	8.917