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	hartrees
Energy at 0K	-275.866786
Energy at 298.15K	-275.867512
HF Energy	-275.866786
Nuclear repulsion energy	35.065782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3983	3835	21.57
2	A'	746	718	47.49
3	A'	234	226	161.45

Atom	x (Å)	y (Å)
O1	0.025	0.991
Mg2	0.025	-0.809
H3	-0.499	1.785

	O1	Mg2	H3
O1		1.8002	0.9520
Mg2	1.8002		2.6472
H3	0.9520	2.6472

Number	Element	Mulliken
1	O	-0.924
2	Mg	0.529
3	H	0.395

All results from a given calculation for MgOH (magnesium hydroxide)

using model chemistry: B3PW91/6-311G*

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.940	-1.115	0.000	1.458
CHELPG
AIM
ESP

	x	y	z
x	8.013	-0.084	0.002
y	-0.084	6.656	-0.001
z	0.002	-0.001	7.793

<r²>	29.367
(<r²>)^1/2	5.419