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All results from a given calculation for C4H10O2 (1,1-Dimethoxyethane)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-307.949393
Energy at 298.15K-307.961006
HF Energy-307.003737
Nuclear repulsion energy266.265381
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/cc-pVDZ
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 3209 3057 12.46      
2 A 3198 3047 23.79      
3 A 3112 2964 106.91      
4 A 3093 2946 3.88      
5 A 3037 2893 52.14      
6 A 2961 2820 65.55      
7 A 1515 1443 1.99      
8 A 1503 1431 2.01      
9 A 1484 1414 14.11      
10 A 1473 1403 3.24      
11 A 1413 1346 70.62      
12 A 1371 1306 4.02      
13 A 1271 1211 25.23      
14 A 1192 1135 34.87      
15 A 1178 1122 5.53      
16 A 1137 1083 6.58      
17 A 1095 1043 41.20      
18 A 858 817 7.19      
19 A 538 513 6.28      
20 A 447 426 11.43      
21 A 260 247 2.37      
22 A 186 177 1.86      
23 A 60 57 3.49      
24 A 3199 3047 15.87      
25 A 3191 3040 30.15      
26 A 3110 2962 12.55      
27 A 3035 2891 61.31      
28 A 1516 1444 9.09      
29 A 1494 1423 0.77      
30 A 1486 1415 5.53      
31 A 1474 1404 0.17      
32 A 1394 1328 74.95      
33 A 1222 1164 189.32      
34 A 1182 1126 0.87      
35 A 1177 1121 214.23      
36 A 1094 1042 18.38      
37 A 931 886 5.98      
38 A 473 450 1.70      
39 A 353 336 1.06      
40 A 247 235 0.04      
41 A 215 205 0.03      
42 A 38 36 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 31208.9 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 29726.5 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/cc-pVDZ
ABC
0.21715 0.07506 0.06288

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.468 -0.521 1.109
O2 -0.468 -0.521 -1.109
C3 -0.468 0.274 2.278
C4 -0.468 0.274 -2.278
C5 0.092 0.140 0.000
C6 1.614 0.028 0.000
H7 0.552 0.513 2.635
H8 0.552 0.513 -2.635
H9 -0.980 -0.308 3.058
H10 -0.980 -0.308 -3.058
H11 -1.014 1.226 2.124
H12 -1.014 1.226 -2.124
H13 -0.226 1.210 0.000
H14 1.880 -1.040 0.000
H15 2.049 0.510 -0.891
H16 2.049 0.510 0.891

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O12.21891.41403.48001.40782.42212.10704.01662.02624.20432.09323.71602.07052.64843.37592.7284
O22.21893.48001.41401.40782.42214.01662.10704.20432.02623.71602.09322.07052.64842.72843.3759
C31.41403.48004.55692.35023.09611.10715.02411.09935.39251.10834.53762.47503.52604.05362.8835
C43.48001.41404.55692.35023.09615.02411.10715.39251.09934.53761.10832.47503.52602.88354.0536
C51.40781.40782.35022.35021.52562.70092.70093.27143.27142.63012.63011.11652.14222.18112.1811
C62.42212.42213.09613.09611.52562.88192.88194.02414.02413.58553.58552.18671.10101.10191.1019
H72.10704.01661.10715.02412.70092.88195.27011.78955.95271.79555.06122.83463.33473.83002.2981
H84.01662.10705.02411.10712.70092.88195.27015.95271.78955.06121.79552.83463.33472.29813.8300
H92.02624.20431.09935.39253.27144.02411.78955.95276.11611.79565.40463.49624.25105.04323.8131
H104.20432.02625.39251.09933.27144.02415.95271.78956.11615.40461.79563.49624.25103.81315.0432
H112.09323.71601.10834.53762.63013.58551.79555.06121.79565.40464.24882.26614.24584.35723.3789
H123.71602.09324.53761.10832.63013.58555.06121.79555.40461.79564.24882.26614.24583.37894.3572
H132.07052.07052.47502.47501.11652.18672.83462.83463.49623.49622.26612.26613.08202.54112.5411
H142.64842.64843.52603.52602.14221.10103.33473.33474.25104.25104.24584.24583.08201.79561.7956
H153.37592.72844.05362.88352.18111.10193.83002.29815.04323.81314.35723.37892.54111.79561.7813
H162.72843.37592.88354.05362.18111.10192.29813.83003.81315.04323.37894.35722.54111.79561.7813

picture of 1,1-Dimethoxyethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 H7 112.822 O1 C3 H9 106.778
O1 C3 H11 111.602 O1 C5 O2 104.013
O1 C5 C6 111.257 O1 C5 H13 109.676
O2 C4 H8 112.822 O2 C4 H10 106.778
O2 C4 H12 111.602 O2 C5 C6 111.257
O2 C5 H13 109.676 C3 O1 C5 112.792
C4 O2 C5 112.792 C5 C6 H14 108.197
C5 C6 H15 111.192 C5 C6 H16 111.192
C6 C5 H13 110.757 H7 C3 H9 108.390
H7 C3 H11 108.281 H8 C4 H10 108.390
H8 C4 H12 108.281 H9 C3 H11 108.855
H10 C4 H12 108.855 H14 C6 H15 109.189
H14 C6 H16 109.189 H15 C6 H16 107.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability