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	hartrees
Energy at 0K	-2666.978426
Energy at 298.15K
HF Energy	-2666.978426
Nuclear repulsion energy	125.473004

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	2262	2262	25.21	84.87	0.27	0.42
2	Σ	593	593	1.67	6.89	0.11	0.21
3	Π	364	364	1.46	1.15	0.75	0.86
3	Π	364	364	1.46	1.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.133
N2	0.000	0.000	-2.291
Br3	0.000	0.000	0.652

	C1	N2	Br3
C1		1.1574	1.7859
N2	1.1574		2.9434
Br3	1.7859	2.9434

Number	Element	Mulliken
1	C	-0.038
2	N	-0.168
3	Br	0.207

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

using model chemistry: TPSSh/cc-pVQZ

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>	78.425
(<r²>)^1/2	8.856