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

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-274.901076
Energy at 298.15K-274.904905
HF Energy-274.685490
Nuclear repulsion energy73.138276
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 CID/3-21G
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 2908 2709 280.11      
2 A1 1592 1483 173.82      
3 A1 1180 1099 255.47      
4 A1 530 494 21.84      
5 E 2896 2698 173.86      
5 E 2896 2698 173.86      
6 E 1613 1502 5.47      
6 E 1613 1502 5.47      
7 E 1223 1139 1.47      
7 E 1223 1139 1.47      
8 E 127 119 36.86      
8 E 127 119 36.86      

Unscaled Zero Point Vibrational Energy (zpe) 8962.7 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8349.7 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 CID/3-21G
ABC
5.37718 0.15294 0.15294

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.652
O2 0.000 0.000 -0.246
C3 0.000 0.000 -1.652
H4 0.000 1.018 -2.097
H5 0.882 -0.509 -2.097
H6 -0.882 -0.509 -2.097

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.89893.30483.88533.88533.8853
O21.89891.40592.11222.11222.1122
C33.30481.40591.11111.11111.1111
H43.88532.11221.11111.76371.7637
H53.88532.11221.11111.76371.7637
H63.88532.11221.11111.76371.7637

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 113.591
O2 C3 H5 113.591 O2 C3 H6 113.591
H4 C3 H5 105.055 H4 C3 H6 105.055
H5 C3 H6 105.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability