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	hartrees
Energy at 0K	-509.283694
Energy at 298.15K
HF Energy	-509.075546
Nuclear repulsion energy	94.896491

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	2223	2223	11.88	73.67	0.27	0.43
2	Σ	591	591	1.01	6.03	0.14	0.25
3	Π	365	365	1.72	1.06	0.75	0.86
3	Π	365	365	1.72	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.136
N2	0.000	0.000	-2.296
Br3	0.000	0.000	0.654

	C1	N2	Br3
C1		1.1607	1.7894
N2	1.1607		2.9502
Br3	1.7894	2.9502

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

using model chemistry: B2PLYP=FULLultrafine/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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