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

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-276.645072
Energy at 298.15K-276.648764
HF Energy-276.302265
Nuclear repulsion energy72.805231
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/6-31G*
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 2902 2764 302.64      
2 A1 1545 1471 155.71      
3 A1 1228 1169 288.80      
4 A1 488 465 31.33      
5 E 2921 2782 150.44      
5 E 2921 2782 150.44      
6 E 1548 1474 4.30      
6 E 1548 1474 4.30      
7 E 1209 1151 2.72      
7 E 1209 1151 2.72      
8 E 100 95 32.86      
8 E 100 95 32.86      

Unscaled Zero Point Vibrational Energy (zpe) 8858.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8436.0 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/6-31G*
ABC
5.32636 0.15020 0.15020

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

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 -0.276
C3 0.000 0.000 -1.655
H4 0.000 1.023 -2.092
H5 0.886 -0.512 -2.092
H6 -0.886 -0.512 -2.092

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95093.33003.90283.90283.9028
O21.95091.37912.08392.08392.0839
C33.33001.37911.11231.11231.1123
H43.90282.08391.11231.77211.7721
H53.90282.08391.11231.77211.7721
H63.90282.08391.11231.77211.7721

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 113.098
O2 C3 H5 113.098 O2 C3 H6 113.098
H4 C3 H5 105.614 H4 C3 H6 105.614
H5 C3 H6 105.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability