return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-268.730157
Energy at 298.15K-268.739871
Nuclear repulsion energy199.017698
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3213 3015 2.98      
2 A 3158 2964 61.36      
3 A 3083 2894 34.79      
4 A 3076 2887 31.72      
5 A 1580 1483 2.97      
6 A 1569 1473 1.08      
7 A 1548 1453 4.22      
8 A 1521 1427 0.88      
9 A 1374 1290 1.23      
10 A 1255 1178 59.84      
11 A 1215 1141 22.55      
12 A 1191 1118 51.94      
13 A 976 916 3.40      
14 A 630 591 6.28      
15 A 329 309 6.39      
16 A 165 155 0.93      
17 A 95 89 1.80      
18 B 3212 3015 46.72      
19 B 3158 2964 9.11      
20 B 3137 2944 47.29      
21 B 3078 2889 77.57      
22 B 1569 1473 5.74      
23 B 1549 1453 1.10      
24 B 1537 1443 8.30      
25 B 1466 1376 21.14      
26 B 1297 1217 17.81      
27 B 1229 1153 224.67      
28 B 1210 1136 18.10      
29 B 1128 1059 70.65      
30 B 1000 938 56.58      
31 B 472 443 6.05      
32 B 245 230 21.82      
33 B 125 117 2.41      

Unscaled Zero Point Vibrational Energy (zpe) 25694.3 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 24116.6 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 MP3/6-31G*
ABC
0.33240 0.11230 0.10438

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.950
H2 -0.710 0.556 1.576
H3 0.710 -0.556 1.576
O4 0.785 0.869 0.181
O5 -0.785 -0.869 0.181
C6 0.000 1.774 -0.586
C7 0.000 -1.774 -0.586
H8 0.700 2.441 -1.092
H9 -0.700 -2.441 -1.092
H10 -0.610 1.248 -1.326
H11 -0.660 2.365 0.063
H12 0.610 -1.248 -1.326
H13 0.660 -2.365 0.063

Atom - Atom Distances (Å)
  C1 H2 H3 O4 O5 C6 C7 H8 H9 H10 H11 H12 H13
C11.09761.09761.40111.40112.34682.34683.25813.25812.66682.61092.66682.6109
H21.09761.80282.06831.99622.58133.25723.55774.01222.98572.35913.66363.5635
H31.09761.80281.99622.06833.25722.58134.01223.55773.66363.56352.98572.3591
O41.40112.06831.99622.34221.42212.86242.02363.84462.08822.08282.60503.2395
O51.40111.99622.06832.34222.86241.42213.84462.02362.60503.23952.08822.0828
C62.34682.58133.25721.42212.86243.54871.09094.30261.09431.09853.17114.2421
C72.34683.25722.58132.86241.42213.54874.30261.09093.17114.24211.09431.0985
H83.25813.55774.01222.02363.84461.09094.30265.07831.78741.78603.69734.9432
H93.25814.01223.55773.84462.02364.30261.09095.07833.69734.94321.78741.7860
H102.66682.98573.66362.08822.60501.09433.17111.78743.69731.78402.77864.0746
H112.61092.35913.56352.08283.23951.09854.24211.78604.94321.78404.07464.9115
H122.66683.66362.98572.60502.08823.17111.09433.69731.78742.77864.07461.7840
H132.61093.56352.35913.23952.08284.24211.09854.94321.78604.07464.91151.7840

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 112.457 C1 O5 C7 112.457
H2 C1 H3 110.420 H2 C1 O4 111.152
H2 C1 O5 105.404 H3 C1 O4 105.404
H3 C1 O5 111.152 O4 C1 O5 113.406
O4 C6 H8 106.527 O4 C6 H10 111.498
O4 C6 H11 110.791 O5 C7 H9 106.527
O5 C7 H12 111.498 O5 C7 H13 110.791
H8 C6 H10 109.767 H8 C6 H11 109.326
H9 C7 H12 109.767 H9 C7 H13 109.326
H10 C6 H11 108.893 H12 C7 H13 108.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability