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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-276.831765
Energy at 298.15K-276.835471
HF Energy-276.370641
Nuclear repulsion energy72.381001
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/aug-cc-pVTZ
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 2899 2790 241.60      
2 A1 1495 1439 38.11      
3 A1 1201 1156 260.43      
4 A1 452 435 46.00      
5 E 2914 2805 139.19      
5 E 2914 2805 139.18      
6 E 1516 1459 0.22      
6 E 1516 1459 0.22      
7 E 1195 1150 0.00      
7 E 1195 1150 0.00      
8 E 111 106 44.19      
8 E 111 106 44.20      

Unscaled Zero Point Vibrational Energy (zpe) 8758.5 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 8429.2 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/aug-cc-pVTZ
ABC
5.37417 0.14729 0.14729

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.694
O2 0.000 0.000 -0.292
C3 0.000 0.000 -1.668
H4 0.000 1.019 -2.098
H5 0.882 -0.509 -2.098
H6 -0.882 -0.509 -2.098

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98603.36243.92613.92613.9261
O21.98601.37642.07322.07322.0732
C33.36241.37641.10541.10541.1054
H43.92612.07321.10541.76421.7642
H53.92612.07321.10541.76421.7642
H63.92612.07321.10541.76421.7642

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 112.857
O2 C3 H5 112.857 O2 C3 H6 112.857
H4 C3 H5 105.883 H4 C3 H6 105.883
H5 C3 H6 105.883
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability