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

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 CS 1A'
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-59.967375
Energy at 298.15K-59.978985
HF Energy-59.130860
Nuclear repulsion energy152.128925
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 3207 3045 41.78      
2 A 3205 3043 20.09      
3 A 3203 3041 22.01      
4 A 3189 3028 44.72      
5 A 3136 2978 83.35      
6 A 3132 2974 50.85      
7 A 3094 2937 11.60      
8 A 3052 2898 64.78      
9 A 3051 2896 75.27      
10 A 3001 2849 75.04      
11 A 1538 1460 5.39      
12 A 1533 1456 3.61      
13 A 1530 1453 4.66      
14 A 1519 1442 2.03      
15 A 1513 1437 11.41      
16 A 1507 1431 3.32      
17 A 1499 1424 3.85      
18 A 1498 1422 0.74      
19 A 1443 1370 59.84      
20 A 1417 1345 70.84      
21 A 1393 1322 7.88      
22 A 1271 1206 19.01      
23 A 1225 1163 135.04      
24 A 1187 1127 21.88      
25 A 1185 1125 2.37      
26 A 1174 1114 142.98      
27 A 1168 1109 89.33      
28 A 1148 1090 12.11      
29 A 1089 1034 47.69      
30 A 1079 1025 47.43      
31 A 925 878 6.09      
32 A 858 814 6.45      
33 A 532 505 9.43      
34 A 477 453 3.24      
35 A 439 417 10.57      
36 A 354 336 1.52      
37 A 287 272 0.84      
38 A 240 228 2.64      
39 A 211 200 0.43      
40 A 194 184 1.24      
41 A 61 58 5.24      
42 A 49 46 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 31405.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 29816.3 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
0.21715 0.07367 0.06176

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.158 -0.422 -0.550
O2 -1.070 -0.629 -0.466
C3 2.321 -0.429 0.286
C4 -2.295 -0.454 0.256
C5 0.013 0.076 0.130
C6 -0.104 1.601 -0.059
H7 2.601 0.591 0.619
H8 -2.708 0.567 0.139
H9 3.134 -0.839 -0.332
H10 -3.003 -1.179 -0.172
H11 2.169 -1.073 1.175
H12 -2.157 -0.668 1.335
H13 0.071 -0.189 1.213
H14 -0.232 1.807 -1.135
H15 -0.958 2.019 0.502
H16 0.815 2.099 0.299

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O12.23961.43223.54631.42162.43452.11544.04992.03144.24662.10223.82162.08412.69183.39762.6821
O22.23963.47961.43281.42382.46454.01792.11674.21192.03113.65812.10432.07712.66222.82203.4033
C31.43223.47964.61672.36743.18081.10835.12911.10055.39671.10844.60572.44563.67934.09752.9421
C43.54631.43284.61672.37193.02015.01931.10675.47481.10054.59971.10942.56593.36172.82154.0236
C51.42161.42382.36742.37191.54122.68312.76563.28493.28132.65642.59151.11582.15852.20402.1826
C62.43452.46453.18083.02011.54122.96562.80914.06384.01843.71953.36222.20221.10351.10411.1045
H72.11544.01791.10835.01932.68312.96565.33071.79845.93001.80614.97312.71313.54733.83642.3592
H84.04992.11675.12911.10672.76562.80915.33076.02781.79775.24851.80523.07343.04852.30293.8452
H92.03144.21191.10055.47483.28494.06381.79846.02786.14911.80425.55023.49184.35705.06083.7960
H104.24662.03115.39671.10053.28134.01845.93001.79776.14915.34591.80313.51404.18623.85545.0543
H112.10223.65811.10844.59972.65643.71951.80615.24851.80425.34594.34772.27704.40394.44833.5579
H123.82162.10434.60571.10942.59153.36224.97311.80525.55021.80314.34772.28183.99173.05754.1905
H132.08412.07712.44562.56591.11582.20222.71313.07343.49183.51402.27702.28183.09642.53702.5734
H142.69182.66223.67933.36172.15851.10353.54733.04854.35704.18624.40393.99173.09641.80351.7993
H153.39762.82204.09752.82152.20401.10413.83642.30295.06083.85544.44833.05752.53701.80351.7864
H162.68213.40332.94214.02362.18261.10452.35923.84523.79605.05433.55794.19052.57341.79931.7864

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 112.115 O1 C3 H9 105.919
O1 C3 H11 111.039 O1 C5 O2 103.830
O1 C5 C6 110.444 O1 C5 H13 109.853
O2 C4 H8 112.286 O2 C4 H10 105.855
O2 C4 H12 111.100 O2 C5 C6 112.389
O2 C5 H13 109.146 C3 O1 C5 112.106
C4 O2 C5 112.264 C5 C6 H14 108.267
C5 C6 H15 111.791 C5 C6 H16 110.073
C6 C5 H13 110.942 H7 C3 H9 109.022
H7 C3 H11 109.132 H8 C4 H10 109.070
H8 C4 H12 109.089 H9 C3 H11 109.535
H10 C4 H12 109.353 H14 C6 H15 109.564
H14 C6 H16 109.150 H15 C6 H16 107.966
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability