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

using model chemistry: QCISD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-276.836387
Energy at 298.15K-276.840090
HF Energy-276.368066
Nuclear repulsion energy72.386610
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)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2874 2726        
2 A1 1487 1410        
3 A1 1193 1132        
4 A1 456 432        
5 E 2888 2739        
5 E 2887 2739        
6 E 1497 1420        
6 E 1497 1420        
7 E 1186 1125        
7 E 1185 1124        
8 E 112 106        
8 E 107 102        

Unscaled Zero Point Vibrational Energy (zpe) 8684.1 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8237.8 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)/cc-pVTZ
ABC
5.38143 0.14743 0.14743

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.693
O2 0.000 0.000 -0.290
C3 0.000 0.000 -1.667
H4 0.000 1.018 -2.102
H5 0.882 -0.509 -2.102
H6 -0.882 -0.509 -2.102

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98313.35983.92933.92923.9292
O21.98311.37672.07832.07832.0783
C33.35981.37671.10711.10711.1071
H43.92932.07831.10711.76301.7630
H53.92922.07831.10711.76301.7630
H63.92922.07831.10711.76301.7630

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 113.156
O2 C3 H5 113.156 O2 C3 H6 113.156
H4 C3 H5 105.548 H4 C3 H6 105.548
H5 C3 H6 105.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability