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	hartrees
Energy at 0K	-335.274739
Energy at 298.15K
HF Energy	-335.274739
Nuclear repulsion energy	58.331140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	2135	2046	452.81	88.28	0.10	0.18
2	Σ	547	524	187.61	16.43	0.69	0.82
3	Π	87	83	3.08	6.78	0.75	0.86
3	Π	87	83	3.08	6.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	1.203
N2	0.000	0.000	-0.661
C3	0.000	0.000	-1.836

	Al1	N2	C3
Al1		1.8639	3.0390
N2	1.8639		1.1751
C3	3.0390	1.1751

Number	Element	Mulliken
1	Al	0.158
2	N	0.023
3	C	-0.180

All results from a given calculation for AlNC (Aluminum isocyanide)

using model chemistry: mPW1PW91/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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<r²>	57.917
(<r²>)^1/2	7.610