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All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-229.138046
Energy at 298.15K-229.144980
Nuclear repulsion energy130.928714
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 CID/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 3224 3015 0.00      
2 Ag 3125 2923 0.00      
3 Ag 1605 1501 0.00      
4 Ag 1530 1431 0.00      
5 Ag 1282 1199 0.00      
6 Ag 1085 1015 0.00      
7 Ag 828 774 0.00      
8 Ag 473 442 0.00      
9 Au 3212 3004 73.45      
10 Au 1560 1458 11.20      
11 Au 1206 1128 1.79      
12 Au 192 180 4.11      
13 Au 46 43 20.26      
14 Bg 3211 3003 0.00      
15 Bg 1560 1459 0.00      
16 Bg 1209 1131 0.00      
17 Bg 237 222 0.00      
18 Bu 3224 3015 32.54      
19 Bu 3120 2918 55.20      
20 Bu 1600 1497 18.84      
21 Bu 1521 1423 6.24      
22 Bu 1202 1124 1.46      
23 Bu 1045 977 96.63      
24 Bu 289 270 16.61      

Unscaled Zero Point Vibrational Energy (zpe) 18792.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 17574.8 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 CID/6-31G
ABC
1.00932 0.14583 0.13397

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.455 0.603 0.000
O2 0.455 -0.603 0.000
C3 0.455 1.735 0.000
C4 -0.455 -1.735 0.000
H5 -0.199 2.609 0.000
H6 1.078 1.720 0.896
H7 1.078 1.720 -0.896
H8 0.199 -2.609 0.000
H9 -1.078 -1.720 0.896
H10 -1.078 -1.720 -0.896

Atom - Atom Distances (Å)
  O1 O2 C3 C4 H5 H6 H7 H8 H9 H10
O11.50951.45232.33742.02222.09752.09753.27692.56622.5662
O21.50952.33741.45233.27692.56622.56622.02222.09752.0975
C31.45232.33743.58701.09131.09141.09144.35093.88433.8843
C42.33741.45233.58704.35093.88433.88431.09131.09141.0914
H52.02223.27691.09134.35091.79531.79535.23234.50674.5067
H62.09752.56621.09143.88431.79531.79164.50674.05974.4374
H72.09752.56621.09143.88431.79531.79164.50674.43744.0597
H83.27692.02224.35091.09135.23234.50674.50671.79531.7953
H92.56622.09753.88431.09144.50674.05974.43741.79531.7916
H102.56622.09753.88431.09144.50674.43744.05971.79531.7916

picture of dimethylperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 C4 104.206 O1 C3 H5 104.419
O1 C3 H6 110.296 O1 C3 H7 110.296
O2 O1 C3 104.206 O2 C4 H8 104.419
O2 C4 H9 110.296 O2 C4 H10 110.296
H5 C3 H6 110.680 H5 C3 H7 110.680
H6 C3 H7 110.333 H8 C4 H9 110.680
H8 C4 H10 110.680 H9 C4 H10 110.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability