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	hartrees
Energy at 0K	-2666.484179
Energy at 298.15K
HF Energy	-2666.314659
Nuclear repulsion energy	125.129784

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	2215	2215	14.28	92.57	0.25	0.40
2	Σ	593	593	1.13	6.76	0.09	0.16
3	Π	360	360	1.93	0.94	0.75	0.86
3	Π	360	360	1.93	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.136
N2	0.000	0.000	-2.297
Br3	0.000	0.000	0.654

	C1	N2	Br3
C1		1.1610	1.7906
N2	1.1610		2.9516
Br3	1.7906	2.9516

Number	Element	Mulliken
1	C	0.601
2	N	-0.819
3	Br	0.218

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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>	79.026
(<r²>)^1/2	8.890