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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_g
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-394.210495
Energy at 298.15K
HF Energy	-394.161486
Nuclear repulsion energy	70.249660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	595	595	0.00
2	Σ_u	1084	1084	134.66
3	Π_u	201i	201i	67.65
3	Π_u	201i	201i	67.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.782
Na3	0.000	0.000	-1.782

	O1	Na2	Na3
O1		1.7815	1.7815
Na2	1.7815		3.5630
Na3	1.7815	3.5630

All results from a given calculation for (disodium monoxide)

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	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

	hartrees
Energy at 0K	-394.240578
Energy at 298.15K	-394.242573
HF Energy	-394.180728
Nuclear repulsion energy	74.219908

	O1	Na2	Na3
O1		1.8497	1.8497
Na2	1.8497		2.6828
Na3	1.8497	2.6828