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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-276.683551
Energy at 298.15K-276.687446
HF Energy-276.316978
Nuclear repulsion energy72.672509
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/6-31+G**
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 2980 2799 260.62      
2 A1 1521 1428 53.62      
3 A1 1197 1124 271.15      
4 A1 472 443 35.48      
5 E 3029 2845 144.95      
5 E 3029 2845 144.95      
6 E 1550 1455 0.68      
6 E 1550 1455 0.68      
7 E 1206 1133 0.01      
7 E 1206 1133 0.01      
8 E 164 154 55.45      
8 E 164 154 55.45      

Unscaled Zero Point Vibrational Energy (zpe) 9033.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8484.5 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/6-31+G**
ABC
5.37955 0.14917 0.14917

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.680
O2 0.000 0.000 -0.279
C3 0.000 0.000 -1.666
H4 0.000 1.018 -2.086
H5 0.882 -0.509 -2.086
H6 -0.882 -0.509 -2.086

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95873.34603.90093.90093.9009
O21.95871.38732.07402.07402.0740
C33.34601.38731.10121.10121.1012
H43.90092.07401.10121.76331.7633
H53.90092.07401.10121.76331.7633
H63.90092.07401.10121.76331.7633

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 112.403
O2 C3 H5 112.403 O2 C3 H6 112.403
H4 C3 H5 106.387 H4 C3 H6 106.387
H5 C3 H6 106.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability