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	hartrees
Energy at 0K	-93.321872
Energy at 298.15K	-93.321643
Nuclear repulsion energy	24.040425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3700	3676	198.82
2	Σ	2030	2017	69.75
3	Π	457	454	124.34
3	Π	457	454	124.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.744
N2	0.000	0.000	0.432
H3	0.000	0.000	1.438

	C1	N2	H3
C1		1.1759	2.1815
N2	1.1759		1.0057
H3	2.1815	1.0057

Number	Element	Mulliken
1	C	-0.240
2	N	0.020
3	H	0.220

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

using model chemistry: PBEPBE/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	2.411	0.000	-0.000
y	0.000	2.408	-0.000
z	-0.000	-0.000	3.694

<r²>	13.965
(<r²>)^1/2	3.737