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	hartrees
Energy at 0K	-2666.458555
Energy at 298.15K
HF Energy	-2666.305182
Nuclear repulsion energy	124.291184

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	2200	2117	14.41	90.85	0.24	0.39
2	Σ	589	567	1.49	7.75	0.10	0.18
3	Π	347	334	1.66	0.92	0.75	0.86
3	Π	347	334	1.66	0.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.141
N2	0.000	0.000	-2.315
Br3	0.000	0.000	0.659

	C1	N2	Br3
C1		1.1736	1.7997
N2	1.1736		2.9733
Br3	1.7997	2.9733

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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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