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All results from a given calculation for C4H10O2 (Ethane, 1,2-dimethoxy-)

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 C2H 1Ag
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-308.025220
Energy at 298.15K-308.036886
HF Energy-307.002615
Nuclear repulsion energy252.995487
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 Ag 3240 3019 0.00      
2 Ag 3093 2882 0.00      
3 Ag 3087 2875 0.00      
4 Ag 1585 1476 0.00      
5 Ag 1566 1458 0.00      
6 Ag 1538 1433 0.00      
7 Ag 1502 1399 0.00      
8 Ag 1283 1195 0.00      
9 Ag 1215 1131 0.00      
10 Ag 1122 1045 0.00      
11 Ag 1056 984 0.00      
12 Ag 407 379 0.00      
13 Ag 342 318 0.00      
14 Au 3156 2941 46.04      
15 Au 3150 2934 154.72      
16 Au 1546 1440 11.85      
17 Au 1269 1182 17.18      
18 Au 1208 1125 5.28      
19 Au 858 799 0.76      
20 Au 233 217 10.84      
21 Au 98 91 6.46      
22 Au 64 60 7.78      
23 Bg 3156 2940 0.00      
24 Bg 3127 2913 0.00      
25 Bg 1546 1440 0.00      
26 Bg 1331 1240 0.00      
27 Bg 1225 1141 0.00      
28 Bg 1185 1104 0.00      
29 Bg 219 204 0.00      
30 Bg 109 101 0.00      
31 Bu 3240 3018 56.50      
32 Bu 3095 2883 138.92      
33 Bu 3087 2876 68.51      
34 Bu 1591 1482 3.15      
35 Bu 1565 1458 18.57      
36 Bu 1529 1425 5.07      
37 Bu 1399 1303 34.55      
38 Bu 1265 1179 186.61      
39 Bu 1207 1125 179.14      
40 Bu 1001 933 63.33      
41 Bu 519 484 3.78      
42 Bu 152 142 4.91      

Unscaled Zero Point Vibrational Energy (zpe) 32081.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 29886.8 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
0.63194 0.04313 0.04164

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.432 1.735 0.000
O2 -0.432 -1.735 0.000
C3 0.261 -2.960 0.000
C4 -0.261 2.960 0.000
C5 -0.432 0.622 0.000
C6 0.432 -0.622 0.000
H7 0.482 3.751 0.000
H8 -0.482 -3.751 0.000
H9 0.892 -3.063 0.888
H10 0.892 -3.063 -0.888
H11 -0.892 3.063 0.888
H12 -0.892 3.063 -0.888
H13 -1.076 0.621 0.886
H14 -1.076 0.621 -0.886
H15 1.076 -0.621 0.886
H16 1.076 -0.621 -0.886

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O13.57664.69891.40751.40892.35752.01655.56234.90134.90132.07442.07442.07332.07332.59902.5990
O23.57661.40754.69892.35751.40895.56232.01652.07442.07444.90134.90132.59902.59902.07332.0733
C34.69891.40755.94383.64892.34456.71531.08551.09411.09416.19656.19653.92473.92472.63042.6304
C41.40754.69895.94382.34453.64891.08556.71536.19656.19651.09411.09412.63042.63043.92473.9247
C51.40892.35753.64892.34451.51443.26004.37364.01484.01482.63772.63771.09531.09532.14582.1458
C62.35751.40892.34453.64891.51444.37363.26002.63772.63774.01484.01482.14582.14581.09531.0953
H72.01655.56236.71531.08553.26004.37367.56436.88386.88381.77531.77533.60673.60674.50094.5009
H85.56232.01651.08556.71534.37363.26007.56431.77531.77536.88386.88384.50094.50093.60673.6067
H94.90132.07441.09416.19654.01482.63776.88381.77531.77656.37996.62264.17684.53802.44813.0234
H104.90132.07441.09416.19654.01482.63776.88381.77531.77656.62266.37994.53804.17683.02342.4481
H112.07444.90136.19651.09412.63774.01481.77536.88386.37996.62261.77652.44813.02344.17684.5380
H122.07444.90136.19651.09412.63774.01481.77536.88386.62266.37991.77653.02342.44814.53804.1768
H132.07332.59903.92472.63041.09532.14583.60674.50094.17684.53802.44813.02341.77162.48513.0520
H142.07332.59903.92472.63041.09532.14583.60674.50094.53804.17683.02342.44811.77163.05202.4851
H152.59902.07332.63043.92472.14581.09534.50093.60672.44813.02344.17684.53802.48513.05201.7716
H162.59902.07332.63043.92472.14581.09534.50093.60673.02342.44814.53804.17683.05202.48511.7716

picture of Ethane, 1,2-dimethoxy- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C4 H7 107.266 O1 C4 H11 111.419
O1 C4 H12 111.419 O1 C5 C6 107.441
O1 C5 H13 111.154 O1 C5 H14 111.154
O2 C3 H8 107.266 O2 C3 H9 111.419
O2 C3 H10 111.419 O2 C6 C5 107.441
O2 C6 H15 111.154 O2 C6 H16 111.154
C3 O2 C6 112.704 C4 O1 C5 112.704
C5 C6 H15 109.568 C5 C6 H16 109.568
C6 C5 H13 109.568 C6 C5 H14 109.568
H7 C4 H11 109.067 H7 C4 H12 109.067
H8 C3 H9 109.067 H8 C3 H10 109.067
H9 C3 H10 108.550 H11 C4 H12 108.550
H13 C5 H14 107.946 H15 C6 H16 107.946
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability