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	hartrees
Energy at 0K	-93.377142
Energy at 298.15K	-93.376881
HF Energy	-93.377142
Nuclear repulsion energy	24.106395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3736	3679	202.19
2	Σ	2030	1999	74.28
3	Π	439	433	127.17
3	Π	439	433	127.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.742
N2	0.000	0.000	0.431
H3	0.000	0.000	1.432

	C1	N2	H3
C1		1.1733	2.1736
N2	1.1733		1.0003
H3	2.1736	1.0003

Number	Element	Mulliken
1	C	-0.318
2	N	0.122
3	H	0.197

All results from a given calculation for HNC (hydrogen isocyanide)

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

	x	y	z
x	2.403	0.000	-0.000
y	0.000	2.404	0.000
z	-0.000	0.000	3.654

<r²>	13.876
(<r²>)^1/2	3.725