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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-272.920058
Energy at 298.15K 
HF Energy-272.794932
Nuclear repulsion energy75.662420
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=FULL/STO-3G
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 3069 2728 253.32      
2 A1 1802 1602 100.68      
3 A1 1342 1193 242.20      
4 A1 687 610 71.20      
5 E 3150 2800 151.12      
5 E 3150 2800 151.12      
6 E 1797 1598 6.39      
6 E 1797 1598 6.39      
7 E 1305 1160 8.77      
7 E 1305 1160 8.77      
8 E 236i 210i 26.63      
8 E 236i 210i 26.63      

Unscaled Zero Point Vibrational Energy (zpe) 9465.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8413.9 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=FULL/STO-3G
ABC
5.29760 0.16711 0.16711

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.575
O2 0.000 0.000 -0.209
C3 0.000 0.000 -1.575
H4 0.000 1.026 -2.065
H5 0.888 -0.513 -2.065
H6 -0.888 -0.513 -2.065

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.78403.15013.78163.78163.7816
O21.78401.36622.12052.12052.1205
C33.15011.36621.13681.13681.1368
H43.78162.12051.13681.77691.7769
H53.78162.12051.13681.77691.7769
H63.78162.12051.13681.77691.7769

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 115.516
O2 C3 H5 115.516 O2 C3 H6 115.516
H4 C3 H5 102.807 H4 C3 H6 102.807
H5 C3 H6 102.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability