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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-308.031731
Energy at 298.15K 
HF Energy-307.005765
Nuclear repulsion energy266.807708
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=FULL/6-31+G**
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' 3244 3022 30.29      
2 A' 3240 3018 9.67      
3 A' 3162 2946 96.54      
4 A' 3137 2922 7.62      
5 A' 3096 2884 61.38      
6 A' 3028 2821 53.54      
7 A' 1571 1464 2.91      
8 A' 1559 1453 4.99      
9 A' 1544 1438 11.79      
10 A' 1530 1425 3.61      
11 A' 1469 1368 55.69      
12 A' 1428 1330 11.34      
13 A' 1306 1217 24.93      
14 A' 1219 1136 35.75      
15 A' 1205 1123 8.68      
16 A' 1167 1087 3.60      
17 A' 1114 1037 41.91      
18 A' 876 816 8.28      
19 A' 547 510 8.46      
20 A' 455 424 12.97      
21 A' 264 246 3.00      
22 A' 183 171 2.17      
23 A' 57 53 4.98      
24 A" 3244 3022 22.28      
25 A" 3221 3000 32.38      
26 A" 3161 2944 9.96      
27 A" 3094 2882 55.42      
28 A" 1570 1463 9.25      
29 A" 1551 1445 0.00      
30 A" 1541 1436 3.14      
31 A" 1531 1426 0.20      
32 A" 1449 1350 74.48      
33 A" 1261 1175 199.73      
34 A" 1211 1128 4.87      
35 A" 1206 1124 154.56      
36 A" 1119 1043 38.89      
37 A" 956 890 4.71      
38 A" 478 446 1.29      
39 A" 361 336 1.27      
40 A" 245 228 0.01      
41 A" 208 194 0.08      
42 A" 12i 11i 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 31897.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 29715.5 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 MP3=FULL/6-31+G**
ABC
0.21666 0.07506 0.06279

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.484 -0.473 1.113
O2 -0.484 -0.473 -1.113
C3 -0.484 0.339 2.265
C4 -0.484 0.339 -2.265
C5 0.134 0.110 0.000
C6 1.633 -0.157 0.000
H7 0.526 0.540 2.632
H8 0.526 0.540 -2.632
H9 -1.029 -0.205 3.030
H10 -1.029 -0.205 -3.030
H11 -0.987 1.293 2.081
H12 -0.987 1.293 -2.081
H13 -0.059 1.196 0.000
H14 1.789 -1.233 0.000
H15 2.103 0.274 -0.882
H16 2.103 0.274 0.882

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O12.22631.40903.47411.40042.41232.08674.00942.01034.18702.07543.68402.05002.64243.35182.7031
O22.22633.47411.40901.40042.41234.00942.08674.18702.01033.68402.07542.05002.64242.70313.3518
C31.40903.47414.52972.35893.13941.09345.00441.08525.35021.09414.47752.45853.57284.07482.9345
C43.47411.40904.52972.35893.13945.00441.09345.35021.08524.47751.09412.45853.57282.93454.0748
C51.40041.40042.35892.35891.52202.69592.69593.26053.26052.64292.64291.10212.13092.16412.1641
C62.41232.41233.13943.13941.52202.93952.93954.03294.03293.64593.64592.16551.08721.08891.0889
H72.08674.00941.09345.00442.69592.93955.26491.76935.91881.77725.00682.77503.41593.86172.3713
H84.00942.08675.00441.09342.69592.93955.26495.91881.76935.00681.77722.77503.41592.37133.8617
H92.01034.18701.08525.35023.26054.03291.76935.91886.05931.77415.32573.47584.26305.03433.8279
H104.18702.01035.35021.08523.26054.03295.91881.76936.05935.32571.77413.47584.26303.82795.0343
H112.07543.68401.09414.47752.64293.64591.77725.00681.77415.32574.16152.28034.29094.40073.4675
H123.68402.07544.47751.09412.64293.64595.00681.77725.32571.77414.16152.28034.29093.46754.4007
H132.05002.05002.45852.45851.10212.16552.77502.77503.47583.47582.28032.28033.05112.51052.5105
H142.64242.64243.57283.57282.13091.08723.41593.41594.26304.26304.29094.29093.05111.77421.7742
H153.35182.70314.07482.93452.16411.08893.86172.37135.03433.82794.40073.46752.51051.77421.7645
H162.70313.35182.93454.07482.16411.08892.37133.86173.82795.03433.46754.40072.51051.77421.7645

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 112.389 O1 C3 H9 106.697
O1 C3 H11 111.400 O1 C5 O2 105.279
O1 C5 C6 111.201 O1 C5 H13 109.421
O2 C4 H8 112.389 O2 C4 H10 106.697
O2 C4 H12 111.400 O2 C5 C6 111.201
O2 C5 H13 109.421 C3 O1 C5 114.201
C4 O2 C5 114.201 C5 C6 H14 108.357
C5 C6 H15 110.873 C5 C6 H16 110.873
C6 C5 H13 110.194 H7 C3 H9 108.609
H7 C3 H11 108.664 H8 C4 H10 108.609
H8 C4 H12 108.664 H9 C3 H11 108.987
H10 C4 H12 108.987 H14 C6 H15 109.238
H14 C6 H16 109.238 H15 C6 H16 108.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability