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	hartrees
Energy at 0K	-2667.370025
Energy at 298.15K
HF Energy	-2667.370025
Nuclear repulsion energy	126.031746

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	2326	2229	28.62	97.42	0.24	0.39
2	Σ	608	583	1.08	6.59	0.07	0.13
3	Π	373	358	1.95	1.00	0.75	0.86
3	Π	373	358	1.95	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.130
N2	0.000	0.000	-2.280
Br3	0.000	0.000	0.650

	C1	N2	Br3
C1		1.1502	1.7794
N2	1.1502		2.9296
Br3	1.7794	2.9296

Number	Element	Mulliken
1	C	-0.281
2	N	-0.156
3	Br	0.438

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

using model chemistry: B1B95/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>	77.927
(<r²>)^1/2	8.828