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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-307.987616
Energy at 298.15K 
HF Energy-306.998270
Nuclear repulsion energy266.914401
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.21831 0.07503 0.06280

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.483 -0.475 1.111
O2 -0.483 -0.475 -1.111
C3 -0.483 0.334 2.263
C4 -0.483 0.334 -2.263
C5 0.131 0.116 0.000
C6 1.631 -0.147 0.000
H7 0.525 0.539 2.634
H8 0.525 0.539 -2.634
H9 -1.027 -0.213 3.028
H10 -1.027 -0.213 -3.028
H11 -0.987 1.290 2.087
H12 -0.987 1.290 -2.087
H13 -0.061 1.203 0.000
H14 1.788 -1.223 0.000
H15 2.103 0.283 -0.882
H16 2.103 0.283 0.882

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O12.22191.40803.46981.40042.41082.08974.00912.00944.18232.07903.68722.05602.63693.35192.7044
O22.22193.46981.40801.40042.41084.00912.08974.18232.00943.68722.07902.05602.63692.70443.3519
C31.40803.46984.52622.35523.13431.09425.00441.08605.34661.09484.48212.46053.56464.07232.9318
C43.46981.40804.52622.35523.13435.00441.09425.34661.08604.48211.09482.46053.56462.93184.0723
C51.40041.40042.35522.35521.52282.69702.69703.25823.25822.64262.64261.10362.13052.16642.1664
C62.41082.41083.13433.13431.52282.93832.93834.02934.02933.64333.64332.16491.08731.08921.0892
H72.08974.00911.09425.00442.69702.93835.26861.76935.91881.77485.01392.77923.41183.86272.3711
H84.00912.08975.00441.09422.69702.93835.26865.91881.76935.01391.77482.77923.41182.37113.8627
H92.00944.18231.08605.34663.25824.02931.76935.91886.05511.77395.33093.47904.25575.03273.8265
H104.18232.00945.34661.08603.25824.02935.91881.76936.05515.33091.77393.47904.25573.82655.0327
H112.07903.68721.09484.48212.64263.64331.77485.01391.77395.33094.17362.28454.28624.40153.4652
H123.68722.07904.48211.09482.64263.64335.01391.77485.33091.77394.17362.28454.28623.46524.4015
H132.05602.05602.46052.46051.10362.16492.77922.77923.47903.47902.28452.28453.05052.51122.5112
H142.63692.63693.56463.56462.13051.08733.41183.41184.25574.25574.28624.28623.05051.77411.7741
H153.35192.70444.07232.93182.16641.08923.86272.37115.03273.82654.40153.46522.51121.77411.7649
H162.70443.35192.93184.07232.16641.08922.37113.86273.82655.03273.46524.40152.51121.77411.7649

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 112.663 O1 C3 H9 106.642
O1 C3 H11 111.726 O1 C5 O2 104.993
O1 C5 C6 111.049 O1 C5 H13 109.823
O2 C4 H8 112.663 O2 C4 H10 106.642
O2 C4 H12 111.726 O2 C5 C6 111.049
O2 C5 H13 109.823 C3 O1 C5 113.992
C4 O2 C5 113.992 C5 C6 H14 108.261
C5 C6 H15 110.978 C5 C6 H16 110.978
C6 C5 H13 109.998 H7 C3 H9 108.493
H7 C3 H11 108.346 H8 C4 H10 108.493
H8 C4 H12 108.346 H9 C3 H11 108.859
H10 C4 H12 108.859 H14 C6 H15 109.189
H14 C6 H16 109.189 H15 C6 H16 108.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability