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

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-276.754678
Energy at 298.15K-276.758375
HF Energy-276.358717
Nuclear repulsion energy72.423047
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 QCISD(T)/TZVP
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 2873 2768        
2 A1 1517 1461        
3 A1 1195 1151        
4 A1 455 438        
5 E 2886 2779        
5 E 2885 2779        
6 E 1496 1441        
6 E 1495 1440        
7 E 1198 1154        
7 E 1198 1154        
8 E 108 104        
8 E 108 104        

Unscaled Zero Point Vibrational Energy (zpe) 8706.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 8386.1 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 QCISD(T)/TZVP
ABC
5.35424 0.14774 0.14774

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.691
O2 0.000 0.000 -0.289
C3 0.000 0.000 -1.665
H4 0.000 1.020 -2.101
H5 0.884 -0.510 -2.101
H6 -0.884 -0.510 -2.101

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98043.35593.92723.92723.9272
O21.98041.37552.07952.07952.0795
C33.35591.37551.10981.10981.1098
H43.92722.07951.10981.76751.7675
H53.92722.07951.10981.76751.7675
H63.92722.07951.10981.76751.7675

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 113.153
O2 C3 H5 113.153 O2 C3 H6 113.153
H4 C3 H5 105.552 H4 C3 H6 105.552
H5 C3 H6 105.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability