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All results from a given calculation for NaOCH3 (Sodium methoxide)

using model chemistry: CCSD=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD=FULL/6-31G*
 hartrees
Energy at 0K-276.653396
Energy at 298.15K-276.657129
HF Energy-276.302466
Nuclear repulsion energy73.141271
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2907 2761 265.01      
2 A1 1551 1473 126.39      
3 A1 1237 1175 270.69      
4 A1 491 466 35.85      
5 E 2923 2777 159.32      
5 E 2923 2777 159.32      
6 E 1551 1473 3.73      
6 E 1551 1473 3.73      
7 E 1215 1154 1.02      
7 E 1215 1154 1.02      
8 E 111 105 36.16      
8 E 111 105 36.16      

Unscaled Zero Point Vibrational Energy (zpe) 8892.5 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 8446.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/6-31G*
ABC
5.33598 0.15198 0.15198

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.664
O2 0.000 0.000 -0.271
C3 0.000 0.000 -1.647
H4 0.000 1.022 -2.084
H5 0.885 -0.511 -2.084
H6 -0.885 -0.511 -2.084

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93443.31053.88483.88483.8848
O21.93441.37612.08182.08182.0818
C33.31051.37611.11191.11191.1119
H43.88482.08181.11191.77051.7705
H53.88482.08181.11191.77051.7705
H63.88482.08181.11191.77051.7705

picture of Sodium methoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na1 O2 C3 180.000 O2 C3 H4 113.170
O2 C3 H5 113.170 O2 C3 H6 113.170
H4 C3 H5 105.533 H4 C3 H6 105.533
H5 C3 H6 105.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability