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	hartrees
Energy at 0K	-509.821386
Energy at 298.15K
HF Energy	-509.821386
Nuclear repulsion energy	95.449315

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	2327	2327	25.24	78.69	0.27	0.43
2	Σ	604	604	0.88	5.50	0.13	0.23
3	Π	374	374	1.81	1.13	0.75	0.86
3	Π	374	374	1.81	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.131
N2	0.000	0.000	-2.282
Br3	0.000	0.000	0.650

	C1	N2	Br3
C1		1.1507	1.7816
N2	1.1507		2.9323
Br3	1.7816	2.9323

Number	Element	Mulliken
1	C	-0.149
2	N	-0.034
3	Br	0.183

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

using model chemistry: B1B95/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>	73.537
(<r²>)^1/2	8.575