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	hartrees
Energy at 0K	-2667.090619
Energy at 298.15K
HF Energy	-2667.090619
Nuclear repulsion energy	125.285937

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	2291	2220	27.07	99.79	0.24	0.39
2	Σ	587	569	1.01	6.98	0.07	0.13
3	Π	363	351	1.94	0.98	0.75	0.86
3	Π	363	351	1.94	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.139
N2	0.000	0.000	-2.292
Br3	0.000	0.000	0.654

	C1	N2	Br3
C1		1.1520	1.7931
N2	1.1520		2.9452
Br3	1.7931	2.9452

Number	Element	Mulliken
1	C	-0.206
2	N	-0.392
3	Br	0.599

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

using model chemistry: B3LYP/aug-cc-pVQZ

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>	78.803
(<r²>)^1/2	8.877