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	hartrees
Energy at 0K	-1873.070503
Energy at 298.15K	-1873.069696
HF Energy	-1873.070503
Nuclear repulsion energy	101.668196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2173	2142	26.20
2	Σ	342	337	30.87
3	Π	159	157	2.23
3	Π	159	157	2.24

Atom	x (Å)	y (Å)	z (Å)
Zn1	0.000	0.000	0.795
C2	0.000	0.000	-1.208
N3	0.000	0.000	-2.374

	Zn1	C2	N3
Zn1		2.0030	3.1695
C2	2.0030		1.1665
N3	3.1695	1.1665

Number	Element	Mulliken
1	Zn	0.414
2	C	-0.376
3	N	-0.037

All results from a given calculation for ZnCN (Zinc monocyanide)

using model chemistry: B97D3/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	5.601	-0.001	0.000
y	-0.001	5.617	0.000
z	0.000	0.000	10.051

<r²>	84.509
(<r²>)^1/2	9.193