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

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-276.697368
Energy at 298.15K-276.701174
HF Energy-276.329002
Nuclear repulsion energy72.608348
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/cc-pVDZ
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 2886 2769 314.16      
2 A1 1500 1439 126.90      
3 A1 1227 1177 283.20      
4 A1 487 468 32.00      
5 E 2907 2789 176.20      
5 E 2907 2789 176.19      
6 E 1492 1431 3.99      
6 E 1492 1431 4.00      
7 E 1193 1145 0.46      
7 E 1193 1145 0.46      
8 E 132 126 34.97      
8 E 132 126 34.98      

Unscaled Zero Point Vibrational Energy (zpe) 8773.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8417.1 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/cc-pVDZ
ABC
5.26802 0.14946 0.14946

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

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 -1.655
H4 0.000 1.029 -2.102
H5 0.891 -0.514 -2.102
H6 -0.891 -0.514 -2.102

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95913.33513.91943.91943.9194
O21.95911.37602.09322.09322.0932
C33.33511.37601.12171.12171.1217
H43.91942.09321.12171.78191.7819
H53.91942.09321.12171.78191.7819
H63.91942.09321.12171.78191.7819

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 113.480
O2 C3 H5 113.480 O2 C3 H6 113.480
H4 C3 H5 105.181 H4 C3 H6 105.181
H5 C3 H6 105.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability