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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-307.983477
Energy at 298.15K-307.995215
HF Energy-307.046728
Nuclear repulsion energy253.335503
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 MP2/6-311G*
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 3192 3033 0.00      
2 Ag 3037 2886 0.00      
3 Ag 3030 2879 0.00      
4 Ag 1568 1490 0.00      
5 Ag 1549 1472 0.00      
6 Ag 1522 1447 0.00      
7 Ag 1482 1408 0.00      
8 Ag 1269 1206 0.00      
9 Ag 1198 1138 0.00      
10 Ag 1116 1061 0.00      
11 Ag 1047 995 0.00      
12 Ag 407 387 0.00      
13 Ag 343 326 0.00      
14 Au 3102 2947 16.41      
15 Au 3096 2943 212.72      
16 Au 1529 1453 16.82      
17 Au 1266 1203 12.90      
18 Au 1204 1144 3.42      
19 Au 859 817 0.89      
20 Au 253 240 10.35      
21 Au 103 98 6.26      
22 Au 69 66 5.10      
23 Bg 3100 2946 0.00      
24 Bg 3073 2920 0.00      
25 Bg 1529 1453 0.00      
26 Bg 1327 1261 0.00      
27 Bg 1220 1159 0.00      
28 Bg 1181 1122 0.00      
29 Bg 233 221 0.00      
30 Bg 121 115 0.00      
31 Bu 3192 3033 56.00      
32 Bu 3039 2888 131.40      
33 Bu 3031 2880 75.41      
34 Bu 1575 1496 3.32      
35 Bu 1551 1474 26.28      
36 Bu 1516 1441 1.75      
37 Bu 1390 1321 19.98      
38 Bu 1250 1188 133.42      
39 Bu 1193 1134 222.11      
40 Bu 995 946 64.29      
41 Bu 521 495 3.99      
42 Bu 150 142 4.60      

Unscaled Zero Point Vibrational Energy (zpe) 31712.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 30136.8 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 MP2/6-311G*
ABC
0.62576 0.04345 0.04192

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.434 1.730 0.000
O2 -0.434 -1.730 0.000
C3 0.291 -2.937 0.000
C4 -0.291 2.937 0.000
C5 -0.434 0.619 0.000
C6 0.434 -0.619 0.000
H7 0.439 3.745 0.000
H8 -0.439 -3.745 0.000
H9 0.926 -3.023 0.892
H10 0.926 -3.023 -0.892
H11 -0.926 3.023 0.892
H12 -0.926 3.023 -0.892
H13 -1.079 0.618 0.890
H14 -1.079 0.618 -0.890
H15 1.079 -0.618 0.890
H16 1.079 -0.618 -0.890

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O13.56634.66871.40811.40912.34862.01515.54354.86044.86042.07772.07772.07802.07802.59212.5921
O23.56631.40814.66872.34861.40915.54352.01512.07772.07774.86044.86042.59212.59212.07802.0780
C34.66871.40815.90263.62902.32226.68321.08911.09821.09826.14786.14783.91213.91212.60642.6064
C41.40814.66875.90262.32223.62901.08916.68326.14786.14781.09821.09822.60642.60643.91213.9121
C51.40912.34863.62902.32221.51163.24534.36373.98853.98852.61082.61081.09981.09982.14722.1472
C62.34861.40912.32223.62901.51164.36373.24532.61082.61083.98853.98852.14722.14721.09981.0998
H72.01515.54356.68321.08913.24534.36377.54076.84336.84331.78371.78373.58863.58864.49794.4979
H85.54352.01511.08916.68324.36373.24537.54071.78371.78376.84336.84334.49794.49793.58863.5886
H94.86042.07771.09826.14783.98852.61086.84331.78371.78346.32316.56984.15624.52222.41012.9975
H104.86042.07771.09826.14783.98852.61086.84331.78371.78346.56986.32314.52224.15622.99752.4101
H112.07774.86046.14781.09822.61083.98851.78376.84336.32316.56981.78342.41012.99754.15624.5222
H122.07774.86046.14781.09822.61083.98851.78376.84336.56986.32311.78342.99752.41014.52224.1562
H132.07802.59213.91212.60641.09982.14723.58864.49794.15624.52222.41012.99751.78092.48673.0587
H142.07802.59213.91212.60641.09982.14723.58864.49794.52224.15622.99752.41011.78093.05872.4867
H152.59212.07802.60643.91212.14721.09984.49793.58862.41012.99754.15624.52222.48673.05871.7809
H162.59212.07802.60643.91212.14721.09984.49793.58862.99752.41014.52224.15623.05872.48671.7809

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 106.897 O1 C4 H11 111.394
O1 C4 H12 111.394 O1 C5 C6 107.004
O1 C5 H13 111.241 O1 C5 H14 111.241
O2 C3 H8 106.897 O2 C3 H9 111.394
O2 C3 H10 111.394 O2 C6 C5 107.004
O2 C6 H15 111.241 O2 C6 H16 111.241
C3 O2 C6 111.039 C4 O1 C5 111.039
C5 C6 H15 109.612 C5 C6 H16 109.612
C6 C5 H13 109.612 C6 C5 H14 109.612
H7 C4 H11 109.267 H7 C4 H12 109.267
H8 C3 H9 109.267 H8 C3 H10 109.267
H9 C3 H10 108.580 H11 C4 H12 108.580
H13 C5 H14 108.119 H15 C6 H16 108.119
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability