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All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-229.498908
Energy at 298.15K-229.505898
Nuclear repulsion energy133.556706
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 MP2/6-31G**
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 3245 3039 0.00      
2 Ag 3117 2920 0.00      
3 Ag 1581 1480 0.00      
4 Ag 1499 1404 0.00      
5 Ag 1279 1198 0.00      
6 Ag 1099 1030 0.00      
7 Ag 832 779 0.00      
8 Ag 487 456 0.00      
9 Au 3212 3008 78.52      
10 Au 1524 1427 6.71      
11 Au 1200 1124 2.42      
12 Au 217 203 3.21      
13 Au 16 15 11.91      
14 Bg 3211 3007 0.00      
15 Bg 1524 1428 0.00      
16 Bg 1206 1130 0.00      
17 Bg 272 254 0.00      
18 Bu 3245 3039 31.67      
19 Bu 3116 2918 72.66      
20 Bu 1575 1475 19.16      
21 Bu 1491 1397 11.33      
22 Bu 1194 1118 8.30      
23 Bu 1086 1017 92.44      
24 Bu 307 287 12.93      

Unscaled Zero Point Vibrational Energy (zpe) 18767.9 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 17576.2 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 MP2/6-31G**
ABC
1.02402 0.15390 0.14098

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.450 0.587 0.000
O2 0.450 -0.587 0.000
C3 0.450 1.683 0.000
C4 -0.450 -1.683 0.000
H5 -0.192 2.561 0.000
H6 1.076 1.675 0.892
H7 1.076 1.675 -0.892
H8 0.192 -2.561 0.000
H9 -1.076 -1.675 0.892
H10 -1.076 -1.675 -0.892

Atom - Atom Distances (Å)
  O1 O2 C3 C4 H5 H6 H7 H8 H9 H10
O11.47891.41852.26921.99122.07612.07613.21232.51022.5102
O21.47892.26921.41853.21232.51022.51021.99122.07612.0761
C31.41852.26923.48371.08781.09011.09014.25143.79443.7944
C42.26921.41853.48374.25143.79443.79441.08781.09011.0901
H51.99123.21231.08784.25141.78601.78605.13614.41794.4179
H62.07612.51021.09013.79441.78601.78474.41793.98124.3629
H72.07612.51021.09013.79441.78601.78474.41794.36293.9812
H83.21231.99124.25141.08785.13614.41794.41791.78601.7860
H92.51022.07613.79441.09014.41793.98124.36291.78601.7847
H102.51022.07613.79441.09014.41794.36293.98121.78601.7847

picture of dimethylperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 C4 103.091 O1 C3 H5 104.433
O1 C3 H6 111.026 O1 C3 H7 111.026
O2 O1 C3 103.091 O2 C4 H8 104.433
O2 C4 H9 111.026 O2 C4 H10 111.026
H5 C3 H6 110.179 H5 C3 H7 110.179
H6 C3 H7 109.885 H8 C4 H9 110.179
H8 C4 H10 110.179 H9 C4 H10 109.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability