return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-276.861198
Energy at 298.15K-276.864971
HF Energy-276.368609
Nuclear repulsion energy73.109493
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-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 2923 2771 234.98      
2 A1 1516 1437 52.57      
3 A1 1226 1162 252.40      
4 A1 465 441 40.11      
5 E 2917 2766 150.47      
5 E 2917 2766 150.47      
6 E 1528 1449 1.08      
6 E 1528 1449 1.08      
7 E 1208 1145 0.00      
7 E 1208 1145 0.00      
8 E 125 118 43.63      
8 E 125 118 43.63      

Unscaled Zero Point Vibrational Energy (zpe) 8843.1 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 8384.1 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 CCSD=FULL/cc-pVTZ
ABC
5.43707 0.15088 0.15088

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

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 -0.282
C3 0.000 0.000 -1.649
H4 0.000 1.013 -2.082
H5 0.877 -0.506 -2.082
H6 -0.877 -0.506 -2.082

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95393.32173.88893.88893.8889
O21.95391.36782.06602.06602.0660
C33.32171.36781.10131.10131.1013
H43.88892.06601.10131.75401.7540
H53.88892.06601.10131.75401.7540
H63.88892.06601.10131.75401.7540

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 113.151
O2 C3 H5 113.151 O2 C3 H6 113.151
H4 C3 H5 105.554 H4 C3 H6 105.554
H5 C3 H6 105.554
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability