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 CH3OCH2 (methoxymethyl radical)

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-154.086987
Energy at 298.15K-154.091974
HF Energy-153.499213
Nuclear repulsion energy77.704149
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 CCD/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 A 3304 3085 11.09      
2 A 3174 2964 19.67      
3 A 3155 2946 20.18      
4 A 3114 2907 39.83      
5 A 3046 2844 43.86      
6 A 1534 1432 16.73      
7 A 1529 1428 3.43      
8 A 1517 1416 6.48      
9 A 1486 1388 3.69      
10 A 1323 1236 174.96      
11 A 1284 1199 23.61      
12 A 1200 1121 2.68      
13 A 1159 1082 6.24      
14 A 1008 941 28.68      
15 A 622 581 40.75      
16 A 442 412 3.57      
17 A 297 277 6.61      
18 A 172 161 1.72      

Unscaled Zero Point Vibrational Energy (zpe) 14682.2 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 13708.7 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 CCD/cc-pVTZ
ABC
1.56703 0.36286 0.31350

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.090 -0.549 -0.040
C2 -1.125 0.170 0.014
C3 1.190 0.229 0.069
H4 -1.929 -0.546 -0.128
H5 -1.243 0.662 0.981
H6 -1.167 0.921 -0.778
H7 2.118 -0.309 -0.018
H8 1.114 1.266 -0.232

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41351.35152.02122.07082.07062.04212.0929
C21.41352.31631.08581.09121.09253.27882.5050
C31.35152.31633.21962.63402.59801.07701.0825
H42.02121.08583.21961.77731.77654.05563.5430
H52.07081.09122.63401.77731.78003.63872.7189
H62.07061.09252.59801.77651.78003.58952.3703
H72.04213.27881.07704.05563.63873.58951.8809
H82.09292.50501.08253.54302.71892.37031.8809

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 107.214 O1 C2 H5 110.879
O1 C2 H6 110.780 O1 C3 H7 113.998
O1 C3 H8 118.184 C2 O1 C3 113.781
H4 C2 H5 109.452 H4 C2 H6 109.280
H5 C2 H6 109.198 H7 C3 H8 121.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability