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	hartrees
Energy at 0K	-335.214788
Energy at 298.15K
HF Energy	-335.214788
Nuclear repulsion energy	54.824000

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	2281	2178	88.82	72.57	0.11	0.20
2	Σ	477	456	148.37	17.73	0.72	0.84
3	Π	144	137	8.76	9.25	0.75	0.86
3	Π	144	137	8.76	9.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	1.318
C2	0.000	0.000	-0.693
N3	0.000	0.000	-1.855

	Al1	C2	N3
Al1		2.0111	3.1732
C2	2.0111		1.1622
N3	3.1732	1.1622

Number	Element	Mulliken
1	Al	0.186
2	C	0.019
3	N	-0.204

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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>	65.147
(<r²>)^1/2	8.071