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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-307.480984
Energy at 298.15K-307.492271
HF Energy-306.890237
Nuclear repulsion energy244.919203
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/SDD
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 3174 3064 0.00      
2 Ag 3018 2913 0.00      
3 Ag 3001 2896 0.00      
4 Ag 1553 1499 0.00      
5 Ag 1539 1485 0.00      
6 Ag 1493 1441 0.00      
7 Ag 1451 1401 0.00      
8 Ag 1207 1166 0.00      
9 Ag 1122 1083 0.00      
10 Ag 1046 1010 0.00      
11 Ag 916 884 0.00      
12 Ag 370 357 0.00      
13 Ag 310 299 0.00      
14 Au 3098 2991 92.15      
15 Au 3091 2984 159.10      
16 Au 1524 1471 16.03      
17 Au 1206 1164 13.70      
18 Au 1146 1106 1.21      
19 Au 871 841 0.01      
20 Au 214 206 14.58      
21 Au 92 89 14.01      
22 Au 59 57 10.15      
23 Bg 3091 2984 0.00      
24 Bg 3073 2967 0.00      
25 Bg 1524 1472 0.00      
26 Bg 1307 1262 0.00      
27 Bg 1164 1124 0.00      
28 Bg 1133 1094 0.00      
29 Bg 201 194 0.00      
30 Bg 100 96 0.00      
31 Bu 3174 3064 66.75      
32 Bu 3020 2915 102.22      
33 Bu 3000 2896 132.96      
34 Bu 1557 1503 2.90      
35 Bu 1539 1485 17.60      
36 Bu 1487 1435 3.31      
37 Bu 1368 1321 17.32      
38 Bu 1184 1143 32.71      
39 Bu 1079 1041 232.44      
40 Bu 849 819 40.74      
41 Bu 476 460 7.09      
42 Bu 138 133 8.85      

Unscaled Zero Point Vibrational Energy (zpe) 30982.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 29907.3 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/SDD
ABC
0.59525 0.04033 0.03892

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.428 1.172 0.000
O2 -1.428 -1.172 0.000
C3 -1.604 -2.641 0.000
C4 1.604 2.641 0.000
C5 0.000 0.768 0.000
C6 0.000 -0.768 0.000
H7 2.690 2.806 0.000
H8 -2.690 -2.806 0.000
H9 -1.150 -3.089 0.904
H10 -1.150 -3.089 -0.904
H11 1.150 3.089 0.904
H12 1.150 3.089 -0.904
H13 -0.509 1.157 0.903
H14 -0.509 1.157 -0.903
H15 0.509 -1.157 0.903
H16 0.509 -1.157 -0.903

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O13.69474.87101.47931.48402.40912.06475.72555.06155.06152.13812.13812.13732.13732.66182.6618
O23.69471.47934.87102.40911.48405.72552.06472.13812.13815.06155.06152.66182.66182.13732.1373
C34.87101.47936.17903.76742.46536.93561.09851.10661.10666.42116.42114.05434.05432.73502.7350
C41.47934.87106.17902.46533.76741.09856.93566.42116.42111.10661.10662.73502.73504.05434.0543
C51.48402.40913.76742.46531.53673.37454.47354.12554.12552.74332.74331.10731.10732.18682.1868
C62.40911.48402.46533.76741.53674.47353.37452.74332.74334.12554.12552.18682.18681.10731.1073
H72.06475.72556.93561.09853.37454.47357.77427.09337.09331.80801.80803.71033.71034.61314.6131
H85.72552.06471.09856.93564.47353.37457.77421.80801.80807.09337.09334.61314.61313.71033.7103
H95.06152.13811.10666.42114.12552.74337.09331.80801.80786.59266.83594.29454.65932.54643.1225
H105.06152.13811.10666.42114.12552.74337.09331.80801.80786.83596.59264.65934.29453.12252.5464
H112.13815.06156.42111.10662.74334.12551.80807.09336.59266.83591.80782.54643.12254.29454.6593
H122.13815.06156.42111.10662.74334.12551.80807.09336.83596.59261.80783.12252.54644.65934.2945
H132.13732.66184.05432.73501.10732.18683.71034.61314.29454.65932.54643.12251.80672.52813.1073
H142.13732.66184.05432.73501.10732.18683.71034.61314.65934.29453.12252.54641.80673.10732.5281
H152.66182.13732.73504.05432.18681.10734.61313.71032.54643.12254.29454.65932.52813.10731.8067
H162.66182.13732.73504.05432.18681.10734.61313.71033.12252.54644.65934.29453.10732.52811.8067

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 105.494 O1 C4 H11 110.723
O1 C4 H12 110.723 O1 C5 C6 105.779
O1 C5 H13 110.291 O1 C5 H14 110.291
O2 C3 H8 105.494 O2 C3 H9 110.723
O2 C3 H10 110.723 O2 C6 C5 105.779
O2 C6 H15 110.291 O2 C6 H16 110.291
C3 O2 C6 112.598 C4 O1 C5 112.598
C5 C6 H15 110.553 C5 C6 H16 110.553
C6 C5 H13 110.553 C6 C5 H14 110.553
H7 C4 H11 110.155 H7 C4 H12 110.155
H8 C3 H9 110.155 H8 C3 H10 110.155
H9 C3 H10 109.532 H11 C4 H12 109.532
H13 C5 H14 109.334 H15 C6 H16 109.334
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability