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

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 C2H 1Ag
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-59.522391
Energy at 298.15K-59.533661
HF Energy-58.982821
Nuclear repulsion energy140.947135
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 Ag 3182 3074 0.00      
2 Ag 3030 2928 0.00      
3 Ag 3010 2909 0.00      
4 Ag 1544 1492 0.00      
5 Ag 1529 1478 0.00      
6 Ag 1488 1438 0.00      
7 Ag 1451 1402 0.00      
8 Ag 1207 1166 0.00      
9 Ag 1125 1087 0.00      
10 Ag 1051 1015 0.00      
11 Ag 924 893 0.00      
12 Ag 367 355 0.00      
13 Ag 308 298 0.00      
14 Au 3117 3012 128.06      
15 Au 3104 2999 199.40      
16 Au 1510 1459 13.59      
17 Au 1199 1159 13.29      
18 Au 1141 1102 1.40      
19 Au 855 826 0.00      
20 Au 210 203 14.77      
21 Au 85 82 15.26      
22 Au 63 60 10.71      
23 Bg 3104 2999 0.00      
24 Bg 3091 2987 0.00      
25 Bg 1510 1459 0.00      
26 Bg 1302 1258 0.00      
27 Bg 1158 1119 0.00      
28 Bg 1128 1090 0.00      
29 Bg 196 190 0.00      
30 Bg 106 102 0.00      
31 Bu 3182 3074 96.68      
32 Bu 3031 2929 129.73      
33 Bu 3009 2908 159.45      
34 Bu 1548 1496 2.29      
35 Bu 1529 1477 17.67      
36 Bu 1481 1431 4.28      
37 Bu 1359 1313 24.03      
38 Bu 1184 1144 39.19      
39 Bu 1083 1047 223.06      
40 Bu 860 831 41.91      
41 Bu 475 459 6.33      
42 Bu 135 131 9.31      

Unscaled Zero Point Vibrational Energy (zpe) 30983.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 29939.5 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 MP2/CEP-31G
ABC
0.58930 0.04000 0.03860

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.431 1.184 0.000
O2 -1.431 -1.184 0.000
C3 -1.596 -2.658 0.000
C4 1.596 2.658 0.000
C5 0.000 0.774 0.000
C6 0.000 -0.774 0.000
H7 2.686 2.832 0.000
H8 -2.686 -2.832 0.000
H9 -1.135 -3.104 0.909
H10 -1.135 -3.104 -0.909
H11 1.135 3.104 0.909
H12 1.135 3.104 -0.909
H13 -0.512 1.165 0.908
H14 -0.512 1.165 -0.908
H15 0.512 -1.165 0.908
H16 0.512 -1.165 -0.908

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O13.71434.89121.48321.48832.42532.07215.75185.07905.07902.14482.14482.14462.14462.68102.6810
O23.71431.48324.89122.42531.48835.75182.07212.14482.14485.07905.07902.68102.68102.14462.1446
C34.89121.48326.20083.78522.46916.96311.10401.11281.11286.44096.44094.07644.07642.73812.7381
C41.48324.89126.20082.46913.78521.10406.96316.44096.44091.11281.11282.73812.73814.07644.0764
C51.48832.42533.78522.46911.54853.38424.49724.14194.14192.74632.74631.11331.11332.20192.2019
C62.42531.48832.46913.78521.54854.49723.38422.74632.74634.14194.14192.20192.20191.11331.1133
H72.07215.75186.96311.10403.38424.49727.80757.11837.11831.81851.81853.71933.71934.64054.6405
H85.75182.07211.10406.96314.49723.38427.80751.81851.81857.11837.11834.64054.64053.71933.7193
H95.07902.14481.11286.44094.14192.74637.11831.81851.81856.60986.85544.31434.68142.54383.1263
H105.07902.14481.11286.44094.14192.74637.11831.81851.81856.85546.60984.68144.31433.12632.5438
H112.14485.07906.44091.11282.74634.14191.81857.11836.60986.85541.81852.54383.12634.31434.6814
H122.14485.07906.44091.11282.74634.14191.81857.11836.85546.60981.81853.12632.54384.68144.3143
H132.14462.68104.07642.73811.11332.20193.71934.64054.31434.68142.54383.12631.81612.54553.1269
H142.14462.68104.07642.73811.11332.20193.71934.64054.68144.31433.12632.54381.81613.12692.5455
H152.68102.14462.73814.07642.20191.11334.64053.71932.54383.12634.31434.68142.54553.12691.8161
H162.68102.14462.73814.07642.20191.11334.64053.71933.12632.54384.68144.31433.12692.54551.8161

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 105.500 O1 C4 H11 110.610
O1 C4 H12 110.610 O1 C5 C6 105.980
O1 C5 H13 110.206 O1 C5 H14 110.206
O2 C3 H8 105.500 O2 C3 H9 110.610
O2 C3 H10 110.610 O2 C6 C5 105.980
O2 C6 H15 110.206 O2 C6 H16 110.206
C3 O2 C6 112.385 C4 O1 C5 112.385
C5 C6 H15 110.558 C5 C6 H16 110.558
C6 C5 H13 110.558 C6 C5 H14 110.558
H7 C4 H11 110.234 H7 C4 H12 110.234
H8 C3 H9 110.234 H8 C3 H10 110.234
H9 C3 H10 109.593 H11 C4 H12 109.593
H13 C5 H14 109.296 H15 C6 H16 109.296
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability