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All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-229.473771
Energy at 298.15K-229.480779
Nuclear repulsion energy133.938005
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3208 3011 0.00      
2 Ag 3099 2909 0.00      
3 Ag 1578 1481 0.00      
4 Ag 1511 1418 0.00      
5 Ag 1307 1227 0.00      
6 Ag 1141 1070 0.00      
7 Ag 880 826 0.00      
8 Ag 503 472 0.00      
9 Au 3178 2982 75.73      
10 Au 1527 1433 8.59      
11 Au 1208 1134 2.02      
12 Au 215 202 3.42      
13 Au 9 9 12.78      
14 Bg 3177 2982 0.00      
15 Bg 1527 1433 0.00      
16 Bg 1214 1139 0.00      
17 Bg 269 253 0.00      
18 Bu 3208 3011 33.39      
19 Bu 3097 2907 65.83      
20 Bu 1572 1475 18.74      
21 Bu 1503 1410 7.31      
22 Bu 1210 1136 9.21      
23 Bu 1113 1045 107.46      
24 Bu 315 295 12.88      

Unscaled Zero Point Vibrational Energy (zpe) 18783.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 17630.5 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 MP3/6-31G*
ABC
1.04556 0.15404 0.14156

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.442 0.579 0.000
O2 0.442 -0.579 0.000
C3 0.442 1.684 0.000
C4 -0.442 -1.684 0.000
H5 -0.208 2.562 0.000
H6 1.070 1.680 0.896
H7 1.070 1.680 -0.896
H8 0.208 -2.562 0.000
H9 -1.070 -1.680 0.896
H10 -1.070 -1.680 -0.896

Atom - Atom Distances (Å)
  O1 O2 C3 C4 H5 H6 H7 H8 H9 H10
O11.45701.41612.26311.99712.07502.07503.20742.51022.5102
O21.45702.26311.41613.20742.51022.51021.99712.07502.0750
C31.41612.26313.48291.09231.09451.09454.25293.79643.7964
C42.26311.41613.48294.25293.79643.79641.09231.09451.0945
H51.99713.20741.09234.25291.79311.79315.14104.42104.4210
H62.07502.51021.09453.79641.79311.79284.42103.98454.3693
H72.07502.51021.09453.79641.79311.79284.42104.36933.9845
H83.20741.99714.25291.09235.14104.42104.42101.79311.7931
H92.51022.07503.79641.09454.42103.98454.36931.79311.7928
H102.51022.07503.79641.09454.42104.36933.98451.79311.7928

picture of dimethylperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 C4 103.932 O1 C3 H5 104.798
O1 C3 H6 110.832 O1 C3 H7 110.832
O2 O1 C3 103.932 O2 C4 H8 104.798
O2 C4 H9 110.832 O2 C4 H10 110.832
H5 C3 H6 110.156 H5 C3 H7 110.156
H6 C3 H7 109.965 H8 C4 H9 110.156
H8 C4 H10 110.156 H9 C4 H10 109.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability