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All results from a given calculation for CH3OCH2 (methoxymethyl radical)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-152.875536
Energy at 298.15K-152.880525
HF Energy-152.585878
Nuclear repulsion energy75.389941
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 MP2=FULL/3-21G*
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 3302 3130 24.84      
2 A 3196 3030 19.30      
3 A 3142 2978 20.86      
4 A 3131 2969 47.91      
5 A 3066 2906 32.22      
6 A 1610 1526 7.96      
7 A 1592 1509 5.25      
8 A 1562 1480 3.28      
9 A 1518 1440 11.59      
10 A 1259 1194 8.52      
11 A 1222 1158 127.11      
12 A 1184 1123 2.17      
13 A 1135 1076 21.90      
14 A 906 859 15.59      
15 A 754 715 32.63      
16 A 419 397 5.34      
17 A 297 282 13.88      
18 A 177 167 2.42      

Unscaled Zero Point Vibrational Energy (zpe) 14734.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 13968.5 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 MP2=FULL/3-21G*
ABC
1.48545 0.33738 0.29215

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.095 -0.567 -0.052
C2 -1.174 0.181 0.020
C3 1.235 0.244 0.082
H4 -1.955 -0.544 -0.208
H5 -1.329 0.599 1.019
H6 -1.193 0.994 -0.717
H7 2.154 -0.323 0.014
H8 1.198 1.261 -0.304

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.47431.40592.05622.12942.13012.07422.1497
C21.47432.41091.08991.09451.09733.36542.6262
C31.40592.41093.29942.75352.66451.08141.0882
H42.05621.08993.29941.79011.79004.12083.6345
H52.12941.09452.75351.79011.78573.74042.9283
H62.13011.09732.66451.79001.78573.67032.4415
H72.07423.36541.08144.12083.74043.67031.8772
H82.14972.62621.08823.63452.92832.44151.8772

picture of methoxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H4 105.642 O1 C2 H5 111.118
O1 C2 H6 111.005 O1 C3 H7 112.353
O1 C3 H8 118.511 C2 O1 C3 113.640
H4 C2 H5 110.068 H4 C2 H6 109.852
H5 C2 H6 109.114 H7 C3 H8 119.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability