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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-151.630756
Energy at 298.15K-151.635780
HF Energy-151.496822
Nuclear repulsion energy75.483883
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3581 3183 5.76      
2 A 3527 3135 1.63      
3 A 3485 3098 8.77      
4 A 3395 3018 6.03      
5 A 3324 2955 9.55      
6 A 1716 1525 3.68      
7 A 1700 1511 1.90      
8 A 1670 1484 8.86      
9 A 1624 1444 31.01      
10 A 1356 1205 64.20      
11 A 1346 1197 4.26      
12 A 1225 1089 3.34      
13 A 1202 1069 2.60      
14 A 1062 944 1.95      
15 A 907 806 8.08      
16 A 488 434 1.53      
17 A 328 292 5.74      
18 A 197 175 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 16066.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 14281.5 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/STO-3G
ABC
1.38486 0.35178 0.29950

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.095 -0.599 -0.053
C2 -1.140 0.187 0.018
C3 1.202 0.259 0.101
H4 -1.978 -0.510 -0.182
H5 -1.289 0.643 1.021
H6 -1.160 1.000 -0.740
H7 2.154 -0.281 -0.028
H8 1.144 1.264 -0.356

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.46501.40962.07852.14732.14562.08372.1602
C21.46502.34431.10821.11201.11233.32692.5532
C31.40962.34433.28392.68282.61451.10201.1053
H42.07851.10823.28391.80371.80594.14093.5956
H52.14731.11202.68281.80371.80173.71542.8636
H62.14561.11232.61451.80591.80173.62362.3514
H72.08373.32691.10204.14093.71543.62361.8748
H82.16022.55321.10533.59562.86362.35141.8748

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 106.929 O1 C2 H5 112.145
O1 C2 H6 111.988 O1 C3 H7 111.536
O1 C3 H8 117.891 C2 O1 C3 109.266
H4 C2 H5 108.658 H4 C2 H6 108.832
H5 C2 H6 108.196 H7 C3 H8 116.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability