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

using model chemistry: QCISD(T)/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(T)/cc-pVDZ
 hartrees
Energy at 0K-276.705494
Energy at 298.15K-276.709299
HF Energy-276.328790
Nuclear repulsion energy72.521751
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(T)/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 2862 2728        
2 A1 1490 1420        
3 A1 1214 1157        
4 A1 487 464        
5 E 2882 2747        
5 E 2882 2747        
6 E 1481 1412        
6 E 1481 1412        
7 E 1185 1129        
7 E 1185 1129        
8 E 133 127        
8 E 133 126        

Unscaled Zero Point Vibrational Energy (zpe) 8707.5 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 8299.1 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(T)/cc-pVDZ
ABC
5.25539 0.14915 0.14915

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.681
O2 0.000 0.000 -0.279
C3 0.000 0.000 -1.657
H4 0.000 1.030 -2.106
H5 0.892 -0.515 -2.106
H6 -0.892 -0.515 -2.106

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.96033.33833.92493.92493.9249
O21.96031.37792.09732.09732.0973
C33.33831.37791.12361.12361.1236
H43.92492.09731.12361.78401.7840
H53.92492.09731.12361.78401.7840
H63.92492.09731.12361.78401.7840

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 113.556
O2 C3 H5 113.556 O2 C3 H6 113.556
H4 C3 H5 105.096 H4 C3 H6 105.096
H5 C3 H6 105.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability