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	hartrees
Energy at 0K	-335.065783
Energy at 298.15K
HF Energy	-335.065783
Nuclear repulsion energy	54.655435

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	2272	2272	84.51	95.35	0.07	0.13
2	Σ	460	460	167.12	18.06	0.69	0.82
3	Π	129	129	7.93	7.85	0.75	0.86
3	Π	129	129	7.93	7.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	1.326
C2	0.000	0.000	-0.703
N3	0.000	0.000	-1.860

	Al1	C2	N3
Al1		2.0296	3.1867
C2	2.0296		1.1572
N3	3.1867	1.1572

Number	Element	Mulliken
1	Al	0.012
2	C	0.366
3	N	-0.379

All results from a given calculation for AlCN (Aluminum monocyanide)

using model chemistry: PBE1PBE/daug-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>	65.898
(<r²>)^1/2	8.118