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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-276.615922
Energy at 298.15K-276.619652
HF Energy-276.302782
Nuclear repulsion energy73.118812
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 CISD/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 2960 2740 259.36      
2 A1 1579 1462 115.15      
3 A1 1260 1167 273.28      
4 A1 495 458 43.12      
5 E 2974 2753 179.26      
5 E 2974 2753 179.25      
6 E 1578 1461 3.65      
6 E 1578 1461 3.65      
7 E 1238 1146 0.14      
7 E 1238 1146 0.14      
8 E 107 99 39.20      
8 E 107 99 39.19      

Unscaled Zero Point Vibrational Energy (zpe) 9043.6 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 8372.6 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 CISD/6-31G*
ABC
5.37921 0.15142 0.15142

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.668
O2 0.000 0.000 -0.277
C3 0.000 0.000 -1.647
H4 0.000 1.018 -2.084
H5 0.882 -0.509 -2.084
H6 -0.882 -0.509 -2.084

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94493.31573.88803.88803.8880
O21.94491.37082.07452.07452.0745
C33.31571.37081.10781.10781.1078
H43.88802.07451.10781.76341.7634
H53.88802.07451.10781.76341.7634
H63.88802.07451.10781.76341.7634

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 113.214
O2 C3 H5 113.214 O2 C3 H6 113.214
H4 C3 H5 105.482 H4 C3 H6 105.482
H5 C3 H6 105.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability