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All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-228.054408
Energy at 298.15K 
Nuclear repulsion energy129.044371
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 MP4/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3114 3020        
2 Ag 3029 2937        
3 Ag 1597 1549        
4 Ag 1484 1439        
5 Ag 1212 1175        
6 Ag 1004 974        
7 Ag 788 764        
8 Ag 439 426        
9 Au 3100 3006        
10 Au 1545 1499        
11 Au 1152 1117        
12 Au 186 181        
13 Au 42i 41i        
14 Bg 3099 3006        
15 Bg 1546 1499        
16 Bg 1158 1123        
17 Bg 234 227        
18 Bu 3113 3019        
19 Bu 3027 2936        
20 Bu 1593 1544        
21 Bu 1469 1425        
22 Bu 1142 1108        
23 Bu 964 934        
24 Bu 275 266        

Unscaled Zero Point Vibrational Energy (zpe) 18113.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 17566.4 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 MP4/3-21G
ABC
0.92685 0.14496 0.13173

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.485 0.611 0.000
O2 0.485 -0.611 0.000
C3 0.485 1.734 0.000
C4 -0.485 -1.734 0.000
H5 -0.142 2.635 0.000
H6 1.114 1.704 0.898
H7 1.114 1.704 -0.898
H8 0.142 -2.635 0.000
H9 -1.114 -1.704 0.898
H10 -1.114 -1.704 -0.898

Atom - Atom Distances (Å)
  O1 O2 C3 C4 H5 H6 H7 H8 H9 H10
O11.56031.48292.34492.05272.13462.13463.30642.56182.5618
O21.56032.34491.48293.30642.56182.56182.05272.13462.1346
C31.48292.34493.60011.09781.09741.09744.38223.89593.8959
C42.34491.48293.60014.38223.89593.89591.09781.09741.0974
H52.05273.30641.09784.38221.80331.80335.27794.53644.5364
H62.13462.56181.09743.89591.80331.79684.53644.07144.4502
H72.13462.56181.09743.89591.80331.79684.53644.45024.0714
H83.30642.05274.38221.09785.27794.53644.53641.80331.8033
H92.56182.13463.89591.09744.53644.07144.45021.80331.7968
H102.56182.13463.89591.09744.53644.45024.07141.80331.7968

picture of dimethylperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 C4 100.777 O1 C3 H5 104.395
O1 C3 H6 110.756 O1 C3 H7 110.756
O2 O1 C3 100.777 O2 C4 H8 104.395
O2 C4 H9 110.756 O2 C4 H10 110.756
H5 C3 H6 110.463 H5 C3 H7 110.463
H6 C3 H7 109.901 H8 C4 H9 110.463
H8 C4 H10 110.463 H9 C4 H10 109.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability