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	hartrees
Energy at 0K	-2666.562285
Energy at 298.15K
HF Energy	-2666.562285
Nuclear repulsion energy	124.788338

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	2197	2182	26.78	95.41	0.26	0.41
2	Σ	581	577	2.68	9.00	0.09	0.16
3	Π	356	353	1.08	0.97	0.75	0.86
3	Π	356	353	1.08	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.137
N2	0.000	0.000	-2.305
Br3	0.000	0.000	0.656

	C1	N2	Br3
C1		1.1678	1.7932
N2	1.1678		2.9610
Br3	1.7932	2.9610

Number	Element	Mulliken
1	C	-0.277
2	N	-0.161
3	Br	0.438

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

using model chemistry: PBEPBE/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>	79.258
(<r²>)^1/2	8.903