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	hartrees
Energy at 0K	-509.596481
Energy at 298.15K
HF Energy	-509.596481
Nuclear repulsion energy	94.451892

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	2198	2198	23.54	75.05	0.28	0.44
2	Σ	576	576	2.43	7.75	0.15	0.27
3	Π	357	357	0.93	1.05	0.75	0.86
3	Π	357	357	0.93	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.139
N2	0.000	0.000	-2.308
Br3	0.000	0.000	0.657

	C1	N2	Br3
C1		1.1682	1.7963
N2	1.1682		2.9645
Br3	1.7963	2.9645

Number	Element	Mulliken
1	C	-0.169
2	N	-0.029
3	Br	0.197

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

using model chemistry: PBEPBE/cc-pVTZ-PP

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>	74.763
(<r²>)^1/2	8.647