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

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-268.970441
Energy at 298.15K-268.980113
Nuclear repulsion energy199.397865
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=FULL/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 A 3202 3037 4.44      
2 A 3138 2977 65.06      
3 A 3062 2904 58.04      
4 A 3053 2896 20.04      
5 A 1544 1465 4.59      
6 A 1522 1443 0.06      
7 A 1504 1427 5.30      
8 A 1491 1415 0.31      
9 A 1364 1294 0.68      
10 A 1236 1172 42.85      
11 A 1203 1141 18.56      
12 A 1172 1112 63.64      
13 A 965 916 4.76      
14 A 618 586 6.15      
15 A 330 313 5.26      
16 A 162 154 0.80      
17 A 87 82 1.69      
18 B 3201 3037 41.40      
19 B 3138 2976 8.41      
20 B 3126 2966 48.79      
21 B 3054 2897 96.52      
22 B 1536 1457 6.54      
23 B 1513 1435 4.18      
24 B 1503 1426 7.68      
25 B 1452 1378 16.84      
26 B 1272 1206 17.99      
27 B 1200 1138 5.58      
28 B 1194 1133 222.83      
29 B 1101 1044 107.64      
30 B 986 935 61.97      
31 B 465 441 4.42      
32 B 242 229 18.65      
33 B 113 107 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 25373.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 24068.8 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 MP2=FULL/6-311G**
ABC
0.34271 0.11083 0.10456

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.925
H2 -0.705 0.564 1.548
H3 0.705 -0.564 1.548
O4 0.792 0.863 0.161
O5 -0.792 -0.863 0.161
C6 0.000 1.792 -0.560
C7 0.000 -1.792 -0.560
H8 0.689 2.442 -1.099
H9 -0.689 -2.442 -1.099
H10 -0.662 1.289 -1.271
H11 -0.610 2.397 0.123
H12 0.662 -1.289 -1.271
H13 0.610 -2.397 0.123

Atom - Atom Distances (Å)
  C1 H2 H3 O4 O5 C6 C7 H8 H9 H10 H11 H12 H13
C11.09671.09671.39831.39832.32742.32743.24523.24522.63102.60042.63102.6004
H21.09671.80562.06241.99142.53973.23873.53194.00442.91082.32413.63963.5392
H31.09671.80561.99142.06243.23872.53974.00443.53193.63963.53922.91082.3241
O41.39832.06241.99142.34231.41762.86272.02223.83412.08472.07842.58793.2657
O51.39831.99142.06242.34232.86271.41763.83412.02222.58793.26572.08472.0784
C62.32742.53973.23871.41762.86273.58351.08944.32271.09401.09813.23004.2881
C72.32743.23872.53972.86271.41763.58354.32271.08943.23004.28811.09401.0981
H83.24523.53194.00442.02223.83411.08944.32275.07401.78461.78373.73444.9915
H93.24524.00443.53193.83412.02224.32271.08945.07403.73444.99151.78461.7837
H102.63102.91083.63962.08472.58791.09403.23001.78463.73441.78202.89794.1411
H112.60042.32413.53922.07843.26571.09814.28811.78374.99151.78204.14114.9474
H122.63103.63962.91082.58792.08473.23001.09403.73441.78462.89794.14111.7820
H132.60043.53922.32413.26572.07844.28811.09814.99151.78374.14114.94741.7820

picture of Methane, dimethoxy- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C6 111.485 C1 O5 C7 111.485
H2 C1 H3 110.808 H2 C1 O4 110.924
H2 C1 O5 105.268 H3 C1 O4 105.268
H3 C1 O5 110.924 O4 C1 O5 113.761
O4 C6 H8 106.805 O4 C6 H10 111.557
O4 C6 H11 110.774 O5 C7 H9 106.805
O5 C7 H12 111.557 O5 C7 H13 110.774
H8 C6 H10 109.649 H8 C6 H11 109.254
H9 C7 H12 109.649 H9 C7 H13 109.254
H10 C6 H11 108.764 H12 C7 H13 108.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability