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All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-229.659983
Energy at 298.15K 
Nuclear repulsion energy133.547544
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 MP4/6-311G**
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 3148 3052        
2 Ag 3032 2940        
3 Ag 1537 1490        
4 Ag 1470 1426        
5 Ag 1268 1230        
6 Ag 1088 1055        
7 Ag 798 774        
8 Ag 485 471        
9 Au 3106 3011        
10 Au 1469 1425        
11 Au 1184 1148        
12 Au 204 198        
13 Au 53i 52i        
14 Bg 3105 3011        
15 Bg 1469 1424        
16 Bg 1192 1156        
17 Bg 261 253        
18 Bu 3148 3052        
19 Bu 3029 2938        
20 Bu 1531 1484        
21 Bu 1462 1418        
22 Bu 1180 1144        
23 Bu 1076 1043        
24 Bu 306 296        

Unscaled Zero Point Vibrational Energy (zpe) 18246.4 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 17693.5 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 MP4/6-311G**
ABC
1.03307 0.15346 0.14089

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.445 0.585 0.000
O2 0.445 -0.585 0.000
C3 0.445 1.685 0.000
C4 -0.445 -1.685 0.000
H5 -0.205 2.566 0.000
H6 1.076 1.683 0.899
H7 1.076 1.683 -0.899
H8 0.205 -2.566 0.000
H9 -1.076 -1.683 0.899
H10 -1.076 -1.683 -0.899

Atom - Atom Distances (Å)
  O1 O2 C3 C4 H5 H6 H7 H8 H9 H10
O11.46991.41602.27011.99612.08012.08013.21742.51902.5190
O21.46992.27011.41603.21742.51902.51901.99612.08012.0801
C31.41602.27013.48661.09501.09791.09794.25853.80323.8032
C42.27011.41603.48664.25853.80323.80321.09501.09791.0979
H51.99613.21741.09504.25851.79711.79715.14904.42934.4293
H62.08012.51901.09793.80321.79711.79814.42933.99384.3799
H72.08012.51901.09793.80321.79711.79814.42934.37993.9938
H83.21741.99614.25851.09505.14904.42934.42931.79711.7971
H92.51902.08013.80321.09794.42933.99384.37991.79711.7981
H102.51902.08013.80321.09794.42934.37993.99381.79711.7981

picture of dimethylperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 C4 103.725 O1 C3 H5 104.576
O1 C3 H6 111.038 O1 C3 H7 111.038
O2 O1 C3 103.725 O2 C4 H8 104.576
O2 C4 H9 111.038 O2 C4 H10 111.038
H5 C3 H6 110.065 H5 C3 H7 110.065
H6 C3 H7 109.945 H8 C4 H9 110.065
H8 C4 H10 110.065 H9 C4 H10 109.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability