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	hartrees
Energy at 0K	-335.048260
Energy at 298.15K
HF Energy	-335.048260
Nuclear repulsion energy	54.278600

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	2166	2139	100.91	79.29	0.10	0.19
2	Σ	448	442	150.35	22.00	0.67	0.81
3	Π	111	110	6.43	8.48	0.75	0.86
3	Π	111	110	6.43	8.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	1.333
C2	0.000	0.000	-0.703
N3	0.000	0.000	-1.873

	Al1	C2	N3
Al1		2.0359	3.2065
C2	2.0359		1.1706
N3	3.2065	1.1706

Number	Element	Mulliken
1	Al	0.313
2	C	-0.314
3	N	0.001

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

using model chemistry: PBEPBE/Def2TZVPP

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>	66.408
(<r²>)^1/2	8.149