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	hartrees
Energy at 0K	-2664.576452
Energy at 298.15K
HF Energy	-2664.576452
Nuclear repulsion energy	126.316825

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	2286	2206	26.87	68.67	0.31	0.48
2	Σ	624	603	1.56	6.82	0.13	0.23
3	Π	391	377	1.62	1.43	0.75	0.86
3	Π	391	377	1.62	1.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.118
N2	0.000	0.000	-2.281
Br3	0.000	0.000	0.648

	C1	N2	Br3
C1		1.1634	1.7654
N2	1.1634		2.9288
Br3	1.7654	2.9288

Number	Element	Mulliken
1	C	0.071
2	N	-0.308
3	Br	0.237

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

using model chemistry: TPSSh/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>	77.360
(<r²>)^1/2	8.795