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	hartrees
Energy at 0K	-2666.443266
Energy at 298.15K
HF Energy	-2666.297758
Nuclear repulsion energy	124.267151

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	2217	2125	10.67	58.52	0.29	0.44
2	Σ	590	565	1.34	5.67	0.22	0.36
3	Π	355	340	1.61	1.02	0.75	0.86
3	Π	355	340	1.61	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.142
N2	0.000	0.000	-2.315
Br3	0.000	0.000	0.659

	C1	N2	Br3
C1		1.1735	1.8002
N2	1.1735		2.9737
Br3	1.8002	2.9737

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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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