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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-276.708652
Energy at 298.15K-276.712307
HF Energy-276.335837
Nuclear repulsion energy71.866827
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/aug-cc-pVDZ
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 2919 2800 266.00      
2 A1 1462 1402 38.11      
3 A1 1174 1125 281.43      
4 A1 442 424 42.96      
5 E 2960 2839 136.56      
5 E 2960 2839 136.56      
6 E 1484 1423 0.21      
6 E 1484 1423 0.21      
7 E 1175 1126 0.07      
7 E 1175 1126 0.07      
8 E 101 97 45.19      
8 E 101 97 45.19      

Unscaled Zero Point Vibrational Energy (zpe) 8717.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8360.3 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/aug-cc-pVDZ
ABC
5.28375 0.14540 0.14540

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.704
O2 0.000 0.000 -0.291
C3 0.000 0.000 -1.680
H4 0.000 1.027 -2.113
H5 0.890 -0.514 -2.113
H6 -0.890 -0.514 -2.113

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.99563.38473.95313.95313.9531
O21.99561.38912.09142.09142.0914
C33.38471.38911.11461.11461.1146
H43.95312.09141.11461.77921.7792
H53.95312.09141.11461.77921.7792
H63.95312.09141.11461.77921.7792

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 112.837
O2 C3 H5 112.837 O2 C3 H6 112.837
H4 C3 H5 105.905 H4 C3 H6 105.905
H5 C3 H6 105.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability