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	hartrees
Energy at 0K	-2666.618409
Energy at 298.15K
HF Energy	-2666.401421
Nuclear repulsion energy	125.316542

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	2221	2131	14.83	94.79	0.24	0.39
2	Σ	595	571	1.15	7.10	0.08	0.14
3	Π	359	345	1.90	0.93	0.75	0.86
3	Π	359	345	1.90	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.134
N2	0.000	0.000	-2.294
Br3	0.000	0.000	0.653

	C1	N2	Br3
C1		1.1602	1.7873
N2	1.1602		2.9475
Br3	1.7873	2.9475

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

using model chemistry: B2PLYP=FULL/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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