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All results from a given calculation for CH3OCHO (methyl formate)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-228.442554
Energy at 298.15K-228.447473
HF Energy-227.784109
Nuclear repulsion energy121.465634
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3207 3062        
2 A' 3086 2947        
3 A' 3082 2943        
4 A' 1778 1698        
5 A' 1538 1469        
6 A' 1495 1427        
7 A' 1409 1346        
8 A' 1247 1191        
9 A' 1202 1148        
10 A' 952 909        
11 A' 769 734        
12 A' 311 297        
13 A" 3174 3030        
14 A" 1530 1461        
15 A" 1193 1139        
16 A" 1025 978        
17 A" 348 332        
18 A" 157 150        

Unscaled Zero Point Vibrational Energy (zpe) 13750.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13129.3 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 MP4/6-31G*
ABC
1.53852 0.15507 0.14481

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.361 0.398 0.000
O2 0.000 0.892 0.000
C3 -0.935 -0.084 0.000
O4 -0.712 -1.283 0.000
H5 1.988 1.292 0.000
H6 1.544 -0.209 0.893
H7 1.544 -0.209 -0.893
H8 -1.936 0.377 0.000

Atom - Atom Distances (Å)
  C1 O2 C3 O4 H5 H6 H7 H8
C11.44792.34552.66881.09181.09491.09493.2971
O21.44791.35162.28892.02732.09582.09582.0036
C32.34551.35161.21963.22992.63742.63741.1025
O42.66882.28891.21963.73072.65352.65352.0625
H51.09182.02733.22993.73071.80161.80164.0290
H61.09492.09582.63742.65351.80161.78633.6401
H71.09492.09582.63742.65351.80161.78633.6401
H83.29712.00361.10252.06254.02903.64013.6401

picture of methyl formate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 C3 113.785 O2 C1 H5 105.064
O2 C1 H6 110.249 O2 C1 H7 110.249
O2 C3 O4 125.730 O2 C3 H8 109.041
O4 C3 H8 125.229 H5 C1 H6 110.949
H5 C1 H7 110.949 H6 C1 H7 109.325
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability