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

using model chemistry: MP4/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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-276.740891
Energy at 298.15K-276.744518
HF Energy-276.335334
Nuclear repulsion energy71.675284
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 MP4/6-31G*
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 2884 2818        
2 A1 1539 1503        
3 A1 1213 1185        
4 A1 485 474        
5 E 2910 2843        
5 E 2910 2843        
6 E 1540 1505        
6 E 1540 1505        
7 E 1203 1176        
7 E 1203 1176        
8 E 99 97        
8 E 99 97        

Unscaled Zero Point Vibrational Energy (zpe) 8813.3 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 8609.7 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 MP4/aug-cc-pVDZ
ABC
5.23709 0.14475 0.14475

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.708
O2 0.000 0.000 -0.291
C3 0.000 0.000 -1.685
H4 0.000 1.032 -2.117
H5 0.894 -0.516 -2.117
H6 -0.894 -0.516 -2.117

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.99853.39283.96193.96193.9619
O21.99851.39432.09802.09802.0980
C33.39281.39431.11881.11881.1188
H43.96192.09801.11881.78711.7871
H53.96192.09801.11881.78711.7871
H63.96192.09801.11881.78711.7871

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 112.737
O2 C3 H5 112.737 O2 C3 H6 112.737
H4 C3 H5 106.017 H4 C3 H6 106.017
H5 C3 H6 106.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability