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	hartrees
Energy at 0K	-509.787640
Energy at 298.15K
HF Energy	-509.787640
Nuclear repulsion energy	95.178164

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	2300	2300	25.61	80.32	0.28	0.43
2	Σ	597	597	1.10	5.75	0.13	0.23
3	Π	371	371	1.69	1.16	0.75	0.86
3	Π	371	371	1.69	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.134
N2	0.000	0.000	-2.289
Br3	0.000	0.000	0.652

	C1	N2	Br3
C1		1.1543	1.7865
N2	1.1543		2.9407
Br3	1.7865	2.9407

Number	Element	Mulliken
1	C	-0.140
2	N	-0.046
3	Br	0.186

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

using model chemistry: B3PW91/cc-pVTZ-PP

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>	73.883
(<r²>)^1/2	8.596