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	hartrees
Energy at 0K	-2666.460499
Energy at 298.15K
HF Energy	-2666.305999
Nuclear repulsion energy	124.332401

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	2200	2200	14.03	93.72	0.24	0.38
2	Σ	590	590	1.48	8.25	0.09	0.16
3	Π	349	349	1.58	0.93	0.75	0.86
3	Π	349	349	1.58	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.141
N2	0.000	0.000	-2.314
Br3	0.000	0.000	0.658

	C1	N2	Br3
C1		1.1734	1.7989
N2	1.1734		2.9724
Br3	1.7989	2.9724

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

using model chemistry: B2PLYP=FULLultrafine/daug-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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