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	hartrees
Energy at 0K	-2664.397214
Energy at 298.15K	-2664.399726
HF Energy	-2664.397214
Nuclear repulsion energy	125.222333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2280	2188	28.54
2	Σ	587	563	2.32
3	Π	401	385	1.65
3	Π	401	385	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.173
N2	0.000	0.000	-2.336
Br3	0.000	0.000	0.668

	C1	N2	Br3
C1		1.1629	1.8418
N2	1.1629		3.0046
Br3	1.8418	3.0046

Number	Element	Mulliken
1	C	0.340
2	N	-0.409
3	Br	0.069

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

using model chemistry: TPSSh/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>	78.431
(<r²>)^1/2	8.856