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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-305.887607
Energy at 298.15K-305.899183
HF Energy-305.280866
Nuclear repulsion energy260.835355
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 MP2/3-21G*
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 3198 3042 11.81      
2 A 3183 3028 26.90      
3 A 3106 2954 48.88      
4 A 3099 2948 54.37      
5 A 3048 2899 39.48      
6 A 2964 2820 62.55      
7 A 1618 1539 0.56      
8 A 1603 1525 5.13      
9 A 1589 1512 11.49      
10 A 1540 1465 0.70      
11 A 1482 1409 17.04      
12 A 1440 1370 34.61      
13 A 1243 1182 3.88      
14 A 1192 1134 5.41      
15 A 1166 1109 22.55      
16 A 1108 1054 23.58      
17 A 1008 959 27.24      
18 A 833 792 9.40      
19 A 511 486 8.99      
20 A 421 400 13.45      
21 A 241 229 3.53      
22 A 192 183 1.29      
23 A 77 74 6.66      
24 A 3183 3028 12.99      
25 A 3173 3018 29.25      
26 A 3100 2949 13.09      
27 A 3047 2898 32.03      
28 A 1618 1539 13.87      
29 A 1593 1515 0.00      
30 A 1589 1511 0.00      
31 A 1543 1468 0.20      
32 A 1426 1357 85.42      
33 A 1206 1147 70.52      
34 A 1189 1131 5.61      
35 A 1178 1121 99.36      
36 A 1051 1000 144.32      
37 A 890 846 2.18      
38 A 456 434 2.25      
39 A 332 316 1.85      
40 A 246 234 0.20      
41 A 213 203 0.02      
42 A 79 75 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 31485.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 29951.7 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 MP2/3-21G*
ABC
0.21514 0.07053 0.05974

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.464 -0.555 1.140
O2 -0.464 -0.555 -1.140
C3 -0.464 0.263 2.363
C4 -0.464 0.263 -2.363
C5 0.081 0.162 0.000
C6 1.614 0.100 0.000
H7 0.550 0.494 2.715
H8 0.550 0.494 -2.715
H9 -0.977 -0.339 3.113
H10 -0.977 -0.339 -3.113
H11 -1.007 1.207 2.215
H12 -1.007 1.207 -2.215
H13 -0.270 1.211 0.000
H14 1.899 -0.955 0.000
H15 2.024 0.590 -0.888
H16 2.024 0.590 0.888

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O12.28051.47093.59711.45282.45892.14624.12172.05044.29002.13433.82842.11092.65363.40772.7498
O22.28053.59711.47091.45282.45894.12172.14624.29002.05043.82842.13432.11092.65362.74983.4077
C31.47093.59714.72512.42663.15051.09725.18261.09085.53281.09904.70502.55283.55624.10622.9099
C43.59711.47094.72512.42663.15055.18261.09725.53281.09084.70501.09902.55283.55622.90994.1062
C51.45281.45282.42662.42661.53442.77502.77503.32623.32622.67982.67981.10642.13322.17862.1786
C62.45892.45893.15053.15051.53442.94272.94274.07454.07453.60563.60562.18751.09201.09391.0939
H72.14624.12171.09725.18262.77502.94275.42981.78416.08221.78355.21842.92523.35993.89422.3494
H84.12172.14625.18261.09722.77502.94275.42986.08221.78415.21841.78352.92523.35992.34943.8942
H92.05044.29001.09085.53283.32624.07451.78416.08226.22681.78815.54793.54874.28335.08733.8497
H104.29002.05045.53281.09083.32624.07456.08221.78416.22685.54791.78813.54874.28333.84975.0873
H112.13433.82841.09904.70502.67983.60561.78355.21841.78815.54794.42952.33404.24514.38113.3654
H123.82842.13434.70501.09902.67983.60565.21841.78355.54791.78814.42952.33404.24513.36544.3811
H132.11092.11092.55282.55281.10642.18752.92522.92523.54873.54872.33402.33403.06502.53722.5372
H142.65362.65363.55623.55622.13321.09203.35993.35994.28334.28334.24514.24513.06501.78571.7857
H153.40772.74984.10622.90992.17861.09393.89422.34945.08733.84974.38113.36542.53721.78571.7763
H162.74983.40772.90994.10622.17861.09392.34943.89423.84975.08733.36544.38112.53721.78571.7763

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 112.568 O1 C3 H9 105.377
O1 C3 H11 111.473 O1 C5 O2 103.416
O1 C5 C6 110.775 O1 C5 H13 110.415
O2 C4 H8 112.568 O2 C4 H10 105.377
O2 C4 H12 111.473 O2 C5 C6 110.775
O2 C5 H13 110.415 C3 O1 C5 112.192
C4 O2 C5 112.192 C5 C6 H14 107.432
C5 C6 H15 110.864 C5 C6 H16 110.864
C6 C5 H13 110.824 H7 C3 H9 109.257
H7 C3 H11 108.603 H8 C4 H10 109.257
H8 C4 H12 108.603 H9 C3 H11 109.485
H10 C4 H12 109.485 H14 C6 H15 109.549
H14 C6 H16 109.549 H15 C6 H16 108.567
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability