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	hartrees
Energy at 0K	-2666.551031
Energy at 298.15K
HF Energy	-2666.551031
Nuclear repulsion energy	125.322095

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	2315	2315	30.15	96.54	0.24	0.38
2	Σ	610	610	1.43	7.09	0.07	0.13
3	Π	364	364	1.64	1.02	0.75	0.86
3	Π	364	364	1.64	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.133
N2	0.000	0.000	-2.295
Br3	0.000	0.000	0.653

	C1	N2	Br3
C1		1.1625	1.7858
N2	1.1625		2.9483
Br3	1.7858	2.9483

Number	Element	Mulliken
1	C	-0.180
2	N	0.024
3	Br	0.156

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

using model chemistry: PBE1PBE/daug-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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<r²>	78.718
(<r²>)^1/2	8.872