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	hartrees
Energy at 0K	-2666.642495
Energy at 298.15K
HF Energy	-2666.642495
Nuclear repulsion energy	125.857738

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	2323	2232	26.41	83.03	0.27	0.42
2	Σ	610	586	1.01	4.94	0.13	0.24
3	Π	376	361	2.07	1.02	0.75	0.86
3	Π	376	361	2.07	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.131
N2	0.000	0.000	-2.284
Br3	0.000	0.000	0.651

	C1	N2	Br3
C1		1.1529	1.7811
N2	1.1529		2.9340
Br3	1.7811	2.9340

Number	Element	Mulliken
1	C	-0.126
2	N	-0.033
3	Br	0.159

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

using model chemistry: PBE1PBE/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>	78.045
(<r²>)^1/2	8.834