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

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-276.483841
Energy at 298.15K-276.487618
HF Energy-276.262044
Nuclear repulsion energy72.414037
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 CISD/6-31G
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 2921 2739 252.81      
2 A1 1554 1457 106.80      
3 A1 1169 1096 211.96      
4 A1 492 461 31.19      
5 E 2935 2752 175.21      
5 E 2935 2752 175.21      
6 E 1573 1475 3.34      
6 E 1573 1475 3.34      
7 E 1198 1124 0.58      
7 E 1198 1124 0.58      
8 E 124 116 50.73      
8 E 124 116 50.73      

Unscaled Zero Point Vibrational Energy (zpe) 8897.0 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8343.7 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 CISD/6-31G
ABC
5.30374 0.14916 0.14916

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.676
O2 0.000 0.000 -0.261
C3 0.000 0.000 -1.674
H4 0.000 1.025 -2.102
H5 0.888 -0.513 -2.102
H6 -0.888 -0.513 -2.102

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93613.34903.91373.91373.9137
O21.93611.41292.10722.10722.1072
C33.34901.41291.11101.11101.1110
H43.91372.10721.11101.77591.7759
H53.91372.10721.11101.77591.7759
H63.91372.10721.11101.77591.7759

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 112.657
O2 C3 H5 112.657 O2 C3 H6 112.657
H4 C3 H5 106.106 H4 C3 H6 106.106
H5 C3 H6 106.106
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability