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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-274.921282
Energy at 298.15K-274.925221
HF Energy-274.702057
Nuclear repulsion energy73.315493
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 2939 2735 208.42      
2 A1 1587 1477 123.25      
3 A1 1162 1081 219.64      
4 A1 556 517 23.07      
5 E 2938 2734 152.33      
5 E 2938 2733 152.33      
6 E 1614 1501 3.12      
6 E 1614 1501 3.12      
7 E 1217 1133 1.11      
7 E 1217 1133 1.11      
8 E 158 147 39.95      
8 E 158 147 39.95      

Unscaled Zero Point Vibrational Energy (zpe) 9048.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8419.2 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 CID/3-21G*
ABC
5.37355 0.15411 0.15411

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 1.643
O2 0.000 0.000 -0.236
C3 0.000 0.000 -1.653
H4 0.000 1.019 -2.089
H5 0.882 -0.509 -2.089
H6 -0.882 -0.509 -2.089

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.87943.29643.86883.86883.8688
O21.87941.41702.11442.11442.1144
C33.29641.41701.10801.10801.1080
H43.86882.11441.10801.76431.7643
H53.86882.11441.10801.76431.7643
H63.86882.11441.10801.76431.7643

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 113.166
O2 C3 H5 113.166 O2 C3 H6 113.166
H4 C3 H5 105.537 H4 C3 H6 105.537
H5 C3 H6 105.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability