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	hartrees
Energy at 0K	-2664.079462
Energy at 298.15K
HF Energy	-2664.079462
Nuclear repulsion energy	125.813155

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	2344	2234	29.26	65.50	0.33	0.49
2	Σ	611	582	1.67	4.78	0.17	0.29
3	Π	411	392	2.16	2.26	0.75	0.86
3	Π	411	392	2.16	2.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.126
N2	0.000	0.000	-2.288
Br3	0.000	0.000	0.651

	C1	N2	Br3
C1		1.1618	1.7764
N2	1.1618		2.9382
Br3	1.7764	2.9382

Number	Element	Mulliken
1	C	0.328
2	N	-0.394
3	Br	0.066

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

using model chemistry: PBE1PBE/6-31G**

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>	77.901
(<r²>)^1/2	8.826