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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-276.702068
Energy at 298.15K-276.705898
HF Energy-276.329193
Nuclear repulsion energy72.857244
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 CCSD=FULL/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 2893 2893 286.25      
2 A1 1506 1506 109.91      
3 A1 1235 1235 269.23      
4 A1 488 488 33.77      
5 E 2913 2913 182.80      
5 E 2913 2913 182.80      
6 E 1496 1496 3.48      
6 E 1496 1496 3.48      
7 E 1198 1198 0.03      
7 E 1198 1198 0.03      
8 E 138 138 37.80      
8 E 138 138 37.81      

Unscaled Zero Point Vibrational Energy (zpe) 8806.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8806.5 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 CCSD=FULL/cc-pVDZ
ABC
5.28277 0.15073 0.15073

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.672
O2 0.000 0.000 -0.276
C3 0.000 0.000 -1.649
H4 0.000 1.027 -2.097
H5 0.890 -0.514 -2.097
H6 -0.890 -0.514 -2.097

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94733.32103.90613.90613.9061
O21.94731.37372.09112.09112.0911
C33.32101.37371.12061.12061.1206
H43.90612.09111.12061.77941.7794
H53.90612.09111.12061.77941.7794
H63.90612.09111.12061.77941.7794

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 113.542
O2 C3 H5 113.542 O2 C3 H6 113.542
H4 C3 H5 105.111 H4 C3 H6 105.111
H5 C3 H6 105.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability