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	hartrees
Energy at 0K	-2653.778884
Energy at 298.15K
HF Energy	-2653.660692
Nuclear repulsion energy	123.990200

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	2188	2188	3.99	43.58	0.32	0.48
2	Σ	589	589	1.24	5.69	0.24	0.38
3	Π	408	408	0.71	2.00	0.75	0.86
3	Π	408	408	0.71	2.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.144
N2	0.000	0.000	-2.320
Br3	0.000	0.000	0.660

	C1	N2	Br3
C1		1.1767	1.8039
N2	1.1767		2.9806
Br3	1.8039	2.9806

Number	Element	Mulliken
1	C	0.272
2	N	-0.402
3	Br	0.131

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

using model chemistry: B2PLYP/3-21G*

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>	79.680
(<r²>)^1/2	8.926