return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-307.925641
Energy at 298.15K-307.937329
HF Energy-306.981903
Nuclear repulsion energy266.760149
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/6-31G*
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' 3211 3013 21.65      
2 A' 3208 3010 19.44      
3 A' 3128 2935 97.54      
4 A' 3114 2922 4.48      
5 A' 3066 2877 44.54      
6 A' 2987 2803 56.08      
7 A' 1574 1476 2.59      
8 A' 1566 1470 3.97      
9 A' 1548 1453 11.78      
10 A' 1533 1438 2.79      
11 A' 1474 1383 59.93      
12 A' 1433 1345 9.90      
13 A' 1311 1230 22.50      
14 A' 1223 1148 32.92      
15 A' 1212 1137 4.25      
16 A' 1174 1102 5.27      
17 A' 1120 1051 43.38      
18 A' 881 826 7.81      
19 A' 550 516 8.30      
20 A' 459 431 12.85      
21 A' 265 249 3.19      
22 A' 188 176 2.64      
23 A' 61 57 4.45      
24 A" 3209 3011 18.48      
25 A" 3192 2995 31.15      
26 A" 3126 2933 10.80      
27 A" 3065 2876 44.31      
28 A" 1574 1477 8.04      
29 A" 1556 1460 0.01      
30 A" 1547 1452 4.72      
31 A" 1536 1441 0.76      
32 A" 1456 1366 81.51      
33 A" 1267 1189 232.11      
34 A" 1216 1141 60.69      
35 A" 1212 1137 64.28      
36 A" 1127 1058 35.87      
37 A" 960 901 3.27      
38 A" 487 457 1.87      
39 A" 363 341 1.05      
40 A" 255 239 0.01      
41 A" 215 201 0.08      
42 A" 38 35 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 31842.2 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 29877.5 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/6-31G*
ABC
0.22016 0.07482 0.06266

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.483 -0.473 1.110
O2 -0.483 -0.473 -1.110
C3 -0.483 0.332 2.265
C4 -0.483 0.332 -2.265
C5 0.132 0.119 0.000
C6 1.630 -0.148 0.000
H7 0.530 0.533 2.641
H8 0.530 0.533 -2.641
H9 -1.032 -0.222 3.028
H10 -1.032 -0.222 -3.028
H11 -0.988 1.293 2.091
H12 -0.988 1.293 -2.091
H13 -0.063 1.210 0.000
H14 1.782 -1.230 0.000
H15 2.106 0.282 -0.887
H16 2.106 0.282 0.887

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O12.21921.40833.46961.39982.40882.09354.01292.01124.18162.08263.69032.05872.63363.35562.7061
O22.21923.46961.40831.39982.40884.01292.09354.18162.01123.69032.08262.05872.63362.70613.3556
C31.40833.46964.53082.35703.13511.09925.01371.09115.35091.09994.48992.46563.56424.07982.9338
C43.46961.40834.53082.35703.13515.01371.09925.35091.09114.48991.09992.46563.56422.93384.0798
C51.39981.39982.35702.35701.52212.70252.70253.26213.26212.64692.64691.10782.13172.17072.1707
C62.40882.40883.13513.13511.52212.94072.94074.03274.03273.64803.64802.17041.09261.09461.0946
H72.09354.01291.09925.01372.70252.94075.28131.77815.92861.78505.02732.78973.41323.87192.3712
H84.01292.09355.01371.09922.70252.94075.28135.92861.77815.02731.78502.78973.41322.37123.8719
H92.01124.18161.09115.35093.26214.03271.77815.92866.05661.78265.33933.48734.25495.04303.8324
H104.18162.01125.35091.09113.26214.03275.92861.77816.05665.33931.78263.48734.25493.83245.0430
H112.08263.69031.09994.48992.64693.64801.78505.02731.78265.33934.18232.28844.29144.41253.4715
H123.69032.08264.48991.09992.64693.64805.02731.78505.33931.78264.18232.28844.29143.47154.4125
H132.05872.05872.46562.46561.10782.17042.78972.78973.48733.48732.28842.28843.05892.52052.5205
H142.63362.63363.56423.56422.13171.09263.41323.41324.25494.25494.29144.29143.05891.78251.7825
H153.35562.70614.07982.93382.17071.09463.87192.37125.04303.83244.41253.47152.52051.78251.7740
H162.70613.35562.93384.07982.17071.09462.37123.87193.83245.04303.47154.41252.52051.78251.7740

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 112.631 O1 C3 H9 106.466
O1 C3 H11 111.672 O1 C5 O2 104.875
O1 C5 C6 110.982 O1 C5 H13 109.822
O2 C4 H8 112.631 O2 C4 H10 106.466
O2 C4 H12 111.672 O2 C5 C6 110.982
O2 C5 H13 109.822 C3 O1 C5 114.142
C4 O2 C5 114.142 C5 C6 H14 108.108
C5 C6 H15 111.050 C5 C6 H16 111.050
C6 C5 H13 110.233 H7 C3 H9 108.546
H7 C3 H11 108.524 H8 C4 H10 108.546
H8 C4 H12 108.524 H9 C3 H11 108.890
H10 C4 H12 108.890 H14 C6 H15 109.172
H14 C6 H16 109.172 H15 C6 H16 108.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability