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	hartrees
Energy at 0K	-93.438656
Energy at 298.15K	-93.438450
Nuclear repulsion energy	24.271343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3809	3682	245.44
2	Σ	2107	2036	59.84
3	Π	471	456	132.89
3	Π	471	455	135.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.737
N2	0.000	0.000	0.428
H3	0.000	0.000	1.424

	C1	N2	H3
C1		1.1646	2.1610
N2	1.1646		0.9965
H3	2.1610	0.9965

Number	Element	Mulliken
1	C	-0.192
2	N	-0.043
3	H	0.235

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

using model chemistry: B3LYP/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	1.800	0.000	-0.019
y	0.000	1.755	0.003
z	-0.019	0.003	3.211

<r²>	13.685
(<r²>)^1/2	3.699