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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-52.814587
Energy at 298.15K-52.823911
Nuclear repulsion energy110.966567
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/CEP-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 3194 3086 2.57      
2 A 3138 3033 108.48      
3 A 3057 2954 87.55      
4 A 3029 2927 10.35      
5 A 1535 1483 5.15      
6 A 1513 1462 1.70      
7 A 1505 1454 3.86      
8 A 1476 1426 0.62      
9 A 1296 1252 0.52      
10 A 1178 1138 16.81      
11 A 1147 1109 6.65      
12 A 1069 1033 81.30      
13 A 844 816 3.50      
14 A 556 538 9.18      
15 A 291 281 9.43      
16 A 142 137 0.93      
17 A 92 89 4.62      
18 B 3194 3086 86.48      
19 B 3162 3055 47.52      
20 B 3137 3031 30.66      
21 B 3029 2927 128.24      
22 B 1529 1478 7.40      
23 B 1507 1456 5.06      
24 B 1483 1433 1.98      
25 B 1407 1359 20.42      
26 B 1220 1178 3.33      
27 B 1147 1108 1.28      
28 B 1123 1086 123.33      
29 B 1016 982 174.70      
30 B 855 826 65.76      
31 B 425 410 9.14      
32 B 204 198 28.41      
33 B 112 109 3.94      

Unscaled Zero Point Vibrational Energy (zpe) 24804.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 23968.9 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/CEP-31G
ABC
0.31257 0.10059 0.09392

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.989
H2 -0.740 0.554 1.600
H3 0.740 -0.554 1.600
O4 0.812 0.920 0.182
O5 -0.812 -0.920 0.182
C6 0.000 1.890 -0.607
C7 0.000 -1.890 -0.607
H8 0.737 2.562 -1.079
H9 -0.737 -2.562 -1.079
H10 -0.602 1.364 -1.374
H11 -0.671 2.463 0.070
H12 0.602 -1.364 -1.374
H13 0.671 -2.463 0.070

Atom - Atom Distances (Å)
  C1 H2 H3 O4 O5 C6 C7 H8 H9 H10 H11 H12 H13
C11.10811.10811.46871.46872.47362.47363.37383.37382.79382.71382.79382.7138
H21.10811.84892.13442.04612.68393.37483.65954.10893.08502.44823.78443.6657
H31.10811.84892.04612.13443.37482.68394.10893.65953.78443.66573.08502.4482
O41.46872.13442.04612.45421.49133.02932.07194.01392.14922.14432.77103.3879
O51.46872.04612.13442.45423.02931.49134.01392.07192.77103.38792.14922.1443
C62.47362.68393.37481.49133.02933.78031.10334.53721.10821.11223.39714.4567
C72.47363.37482.68393.02931.49133.78034.53721.10333.39714.45671.10821.1122
H83.37383.65954.10892.07194.01391.10334.53725.33131.82081.82013.93905.1553
H93.37384.10893.65954.01392.07194.53721.10335.33133.93905.15531.82081.8201
H102.79383.08503.78442.14922.77101.10823.39711.82083.93901.81572.98214.2842
H112.71382.44823.66572.14433.38791.11224.45671.82015.15531.81574.28425.1066
H122.79383.78443.08502.77102.14923.39711.10823.93901.82082.98214.28421.8157
H132.71383.66572.44823.38792.14434.45671.11225.15531.82014.28425.10661.8157

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 113.373 C1 O5 C7 113.373
H2 C1 H3 113.084 H2 C1 O4 111.080
H2 C1 O5 104.255 H3 C1 O4 104.255
H3 C1 O5 111.080 O4 C1 O5 113.335
O4 C6 H8 104.996 O4 C6 H10 110.677
O4 C6 H11 110.050 O5 C7 H9 104.996
O5 C7 H12 110.677 O5 C7 H13 110.050
H8 C6 H10 110.840 H8 C6 H11 110.479
H9 C7 H12 110.840 H9 C7 H13 110.479
H10 C6 H11 109.720 H12 C7 H13 109.720
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability