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

using model chemistry: CCSD/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-276.725937
Energy at 298.15K-276.729602
HF Energy-276.335950
Nuclear repulsion energy72.023201
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/aug-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 2891 2785 244.51      
2 A1 1474 1420 39.26      
3 A1 1192 1148 256.73      
4 A1 450 433 46.27      
5 E 2911 2805 152.50      
5 E 2911 2805 152.49      
6 E 1485 1431 0.40      
6 E 1485 1431 0.40      
7 E 1180 1137 0.05      
7 E 1180 1137 0.05      
8 E 101 97 45.29      
8 E 101 97 45.29      

Unscaled Zero Point Vibrational Energy (zpe) 8680.7 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 8363.0 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/aug-cc-pVDZ
ABC
5.26185 0.14630 0.14630

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.699
O2 0.000 0.000 -0.289
C3 0.000 0.000 -1.674
H4 0.000 1.029 -2.110
H5 0.891 -0.515 -2.110
H6 -0.891 -0.515 -2.110

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98813.37333.94573.94573.9457
O21.98811.38522.09182.09182.0918
C33.37331.38521.11781.11781.1178
H43.94572.09181.11781.78291.7829
H53.94572.09181.11781.78291.7829
H63.94572.09181.11781.78291.7829

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 112.947
O2 C3 H5 112.947 O2 C3 H6 112.947
H4 C3 H5 105.783 H4 C3 H6 105.783
H5 C3 H6 105.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability