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	hartrees
Energy at 0K	-2664.258383
Energy at 298.15K
HF Energy	-2664.258383
Nuclear repulsion energy	126.795050

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	2347	2246	27.76	71.29	0.31	0.47
2	Σ	641	613	1.08	5.69	0.12	0.22
3	Π	401	383	2.20	1.38	0.75	0.86
3	Π	401	383	2.20	1.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.114
N2	0.000	0.000	-2.272
Br3	0.000	0.000	0.645

	C1	N2	Br3
C1		1.1572	1.7599
N2	1.1572		2.9171
Br3	1.7599	2.9171

Number	Element	Mulliken
1	C	0.053
2	N	-0.293
3	Br	0.239

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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>	76.951
(<r²>)^1/2	8.772