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	hartrees
Energy at 0K	-335.229657
Energy at 298.15K
HF Energy	-335.229657
Nuclear repulsion energy	54.197148

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	2276	2181	78.39	65.79	0.13	0.23
2	Σ	455	436	151.90	18.31	0.70	0.83
3	Π	144	138	5.24	9.18	0.75	0.86
3	Π	144	138	5.24	9.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	1.337
C2	0.000	0.000	-0.709
N3	0.000	0.000	-1.876

	Al1	C2	N3
Al1		2.0458	3.2134
C2	2.0458		1.1675
N3	3.2134	1.1675

Number	Element	Mulliken
1	Al	0.347
2	C	-0.242
3	N	-0.104

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

using model chemistry: mPW1PW91/cc-pVDZ

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>	66.474
(<r²>)^1/2	8.153