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	hartrees
Energy at 0K	-1869.451529
Energy at 298.15K	-1869.450792
HF Energy	-1869.451529
Nuclear repulsion energy	104.617725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2219	2194	31.98
2	Σ	426	421	38.09
3	Π	154	152	3.69
3	Π	154	152	3.68

Atom	x (Å)	y (Å)	z (Å)
Zn1	0.000	0.000	0.770
C2	0.000	0.000	-1.147
N3	0.000	0.000	-2.319

	Zn1	C2	N3
Zn1		1.9176	3.0891
C2	1.9176		1.1715
N3	3.0891	1.1715

Number	Element	Mulliken
1	Zn	-0.253
2	C	0.369
3	N	-0.115

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

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

	x	y	z
x	5.874	0.001	0.002
y	0.001	5.882	0.000
z	0.002	0.000	9.478

<r²>	80.887
(<r²>)^1/2	8.994