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

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-276.804537
Energy at 298.15K-276.808248
HF Energy-276.368581
Nuclear repulsion energy72.639847
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 MP2/Def2TZVPP
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 2928 2786 254.51      
2 A1 1496 1423 56.04      
3 A1 1198 1140 282.33      
4 A1 460 437 44.39      
5 E 2960 2816 139.00      
5 E 2960 2816 139.00      
6 E 1508 1435 1.28      
6 E 1508 1435 1.28      
7 E 1197 1139 0.22      
7 E 1197 1139 0.22      
8 E 112 106 41.69      
8 E 112 106 41.69      

Unscaled Zero Point Vibrational Energy (zpe) 8816.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 8389.2 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 MP2/Def2TZVPP
ABC
5.41859 0.14857 0.14857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.674
O2 0.000 0.000 -0.280
C3 0.000 0.000 -1.652
H4 0.000 1.013 -2.090
H5 0.877 -0.506 -2.090
H6 -0.877 -0.506 -2.090

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95443.32603.89863.89863.8986
O21.95441.37162.07452.07452.0745
C33.32601.37161.10391.10391.1039
H43.89862.07451.10391.75451.7545
H53.89862.07451.10391.75451.7545
H63.89862.07451.10391.75451.7545

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 113.422
O2 C3 H5 113.422 O2 C3 H6 113.422
H4 C3 H5 105.248 H4 C3 H6 105.248
H5 C3 H6 105.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability