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	hartrees
Energy at 0K	-2667.022635
Energy at 298.15K
HF Energy	-2667.022635
Nuclear repulsion energy	125.681027

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	2299	2219	28.35	97.98	0.25	0.39
2	Σ	602	581	1.30	6.86	0.07	0.13
3	Π	371	358	1.81	1.02	0.75	0.86
3	Π	371	358	1.81	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.133
N2	0.000	0.000	-2.286
Br3	0.000	0.000	0.651

	C1	N2	Br3
C1		1.1538	1.7841
N2	1.1538		2.9379
Br3	1.7841	2.9379

Number	Element	Mulliken
1	C	-0.197
2	N	-0.228
3	Br	0.424

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

using model chemistry: B3PW91/aug-cc-pVTZ

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>	78.279
(<r²>)^1/2	8.848