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All results from a given calculation for C3H8O2 (Methane, dimethoxy-)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2V 1A1

Conformer 1 (C2)

Jump to S1C2
Vibrational Frequencies calculated at CISD/6-31G*
Rotational Constants (cm-1) from geometry optimized at CISD/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-268.605807
Energy at 298.15K-268.615374
Nuclear repulsion energy194.093302
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 CISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3277 3034 27.19      
2 A1 3127 2895 54.43      
3 A1 3045 2819 48.25      
4 A1 1661 1537 3.02      
5 A1 1606 1487 2.04      
6 A1 1573 1456 0.17      
7 A1 1357 1256 19.31      
8 A1 1249 1156 11.53      
9 A1 1113 1030 60.46      
10 A1 502 464 1.28      
11 A1 230 212 2.50      
12 A2 3181 2945 0.00      
13 A2 1591 1473 0.00      
14 A2 1340 1241 0.00      
15 A2 1246 1153 0.00      
16 A2 230 213 0.00      
17 A2 87 80 0.00      
18 B1 3181 2945 129.46      
19 B1 3073 2845 120.09      
20 B1 1591 1473 11.77      
21 B1 1269 1175 26.90      
22 B1 1217 1127 6.28      
23 B1 230 213 7.75      
24 B1 90 84 0.67      
25 B2 3277 3033 26.87      
26 B2 3124 2892 54.16      
27 B2 1616 1496 0.22      
28 B2 1591 1473 32.93      
29 B2 1539 1425 102.95      
30 B2 1318 1220 312.02      
31 B2 1244 1152 128.05      
32 B2 1083 1003 5.75      
33 B2 453 420 2.75      

Unscaled Zero Point Vibrational Energy (zpe) 26152.2 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 24211.7 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 CISD/6-31G*
ABC
0.82302 0.07815 0.07439

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.313
H2 -0.891 0.000 0.959
H3 0.891 0.000 0.959
O4 0.000 1.107 -0.521
O5 0.000 -1.107 -0.521
C6 0.000 2.316 0.193
C7 0.000 -2.316 0.193
H8 0.000 3.115 -0.540
H9 0.000 -3.115 -0.540
H10 -0.888 2.411 0.824
H11 0.888 2.411 0.824
H12 0.888 -2.411 0.824
H13 -0.888 -2.411 0.824

Atom - Atom Distances (Å)
  C1 H2 H3 O4 O5 C6 C7 H8 H9 H10 H11 H12 H13
C11.10091.10091.38561.38562.31912.31913.22943.22942.61952.61952.61952.6195
H21.10091.78252.05162.05162.59692.59693.56993.56992.41452.99942.99942.4145
H31.10091.78252.05162.05162.59692.59693.56993.56992.99942.41452.41452.9994
O41.38562.05162.05162.21401.40423.49672.00794.22182.07272.07273.86923.8692
O51.38562.05162.05162.21403.49671.40424.22182.00793.86923.86922.07272.0727
C62.31912.59692.59691.40423.49674.63201.08465.48011.09331.09334.85064.8506
C72.31912.59692.59693.49671.40424.63205.48011.08464.85064.85061.09331.0933
H83.22943.56993.56992.00794.22181.08465.48016.22951.77351.77355.76035.7603
H93.22943.56993.56994.22182.00795.48011.08466.22955.76035.76031.77351.7735
H102.61952.41452.99942.07273.86921.09334.85061.77355.76031.77655.13834.8214
H112.61952.99942.41452.07273.86921.09334.85061.77355.76031.77654.82145.1383
H122.61952.99942.41453.86922.07274.85061.09335.76031.77355.13834.82141.7765
H132.61952.41452.99943.86922.07274.85061.09335.76031.77354.82145.13831.7765

picture of Methane, dimethoxy- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C6 112.457 C1 O5 C7 112.457
H2 C1 H3 108.105 H2 C1 O4 110.675
H2 C1 O5 110.675 H3 C1 O4 110.675
H3 C1 O5 110.675 O4 C1 O5 106.053
O4 C6 H8 106.860 O4 C6 H10 111.581
O4 C6 H11 111.581 O5 C7 H9 106.860
O5 C7 H12 111.581 O5 C7 H13 111.581
H8 C6 H10 109.040 H8 C6 H11 109.040
H9 C7 H12 109.040 H9 C7 H13 109.040
H10 C6 H11 108.675 H12 C7 H13 108.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability