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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-308.059427
Energy at 298.15K-308.071107
HF Energy-307.061361
Nuclear repulsion energy253.374685
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 3185 3026 0.00      
2 Ag 3032 2881 0.00      
3 Ag 3025 2874 0.00      
4 Ag 1555 1478 0.00      
5 Ag 1534 1458 0.00      
6 Ag 1507 1432 0.00      
7 Ag 1473 1400 0.00      
8 Ag 1263 1200 0.00      
9 Ag 1198 1139 0.00      
10 Ag 1111 1056 0.00      
11 Ag 1048 995 0.00      
12 Ag 406 386 0.00      
13 Ag 338 321 0.00      
14 Au 3094 2940 6.01      
15 Au 3090 2936 216.35      
16 Au 1506 1431 12.82      
17 Au 1259 1196 14.89      
18 Au 1198 1139 4.09      
19 Au 860 817 1.01      
20 Au 244 232 9.20      
21 Au 97 92 5.45      
22 Au 65 62 5.12      
23 Bg 3093 2939 0.00      
24 Bg 3067 2914 0.00      
25 Bg 1506 1431 0.00      
26 Bg 1311 1246 0.00      
27 Bg 1218 1157 0.00      
28 Bg 1176 1118 0.00      
29 Bg 225 214 0.00      
30 Bg 112 106 0.00      
31 Bu 3185 3026 56.47      
32 Bu 3034 2883 127.78      
33 Bu 3026 2875 78.23      
34 Bu 1562 1484 1.99      
35 Bu 1534 1457 23.74      
36 Bu 1500 1425 4.15      
37 Bu 1381 1312 26.59      
38 Bu 1244 1182 160.35      
39 Bu 1191 1132 199.88      
40 Bu 997 947 60.94      
41 Bu 514 488 3.65      
42 Bu 148 141 4.18      

Unscaled Zero Point Vibrational Energy (zpe) 31554.6 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 29983.2 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
0.62438 0.04349 0.04196

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 0.432 1.737 0.000
O2 -0.432 -1.737 0.000
C3 0.299 -2.943 0.000
C4 -0.299 2.943 0.000
C5 -0.432 0.622 0.000
C6 0.432 -0.622 0.000
H7 0.426 3.759 0.000
H8 -0.426 -3.759 0.000
H9 0.935 -3.026 0.892
H10 0.935 -3.026 -0.892
H11 -0.935 3.026 0.892
H12 -0.935 3.026 -0.892
H13 -1.078 0.621 0.891
H14 -1.078 0.621 -0.891
H15 1.078 -0.621 0.891
H16 1.078 -0.621 -0.891

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O13.57934.68191.41071.41042.35882.02185.56184.87164.87162.08022.08022.07822.07822.60142.6014
O23.57931.41074.68192.35881.41045.56182.02182.08022.08024.87164.87162.60142.60142.07822.0782
C34.68191.41075.91693.63952.32516.70311.09041.09911.09916.16046.16043.92293.92292.60682.6068
C41.41074.68195.91692.32513.63951.09046.70316.16046.16041.09911.09912.60682.60683.92293.9229
C51.41042.35883.63952.32511.51493.25164.38063.99673.99672.61302.61301.10021.10022.14882.1488
C62.35881.41042.32513.63951.51494.38063.25162.61302.61303.99673.99672.14882.14881.10021.1002
H72.02185.56186.70311.09043.25164.38067.56516.86196.86191.78441.78443.59163.59164.51624.5162
H85.56182.02181.09046.70314.38063.25167.56511.78441.78446.86196.86194.51624.51623.59163.5916
H94.87162.08021.09916.16043.99672.61306.86191.78441.78496.33426.58084.16504.53082.40962.9977
H104.87162.08021.09916.16043.99672.61306.86191.78441.78496.58086.33424.53084.16502.99772.4096
H112.08024.87166.16041.09912.61303.99671.78446.86196.33426.58081.78492.40962.99774.16504.5308
H122.08024.87166.16041.09912.61303.99671.78446.86196.58086.33421.78492.99772.40964.53084.1650
H132.07822.60143.92292.60681.10022.14883.59164.51624.16504.53082.40962.99771.78182.48713.0595
H142.07822.60143.92292.60681.10022.14883.59164.51624.53084.16502.99772.40961.78183.05952.4871
H152.60142.07822.60683.92292.14881.10024.51623.59162.40962.99774.16504.53082.48713.05951.7818
H162.60142.07822.60683.92292.14881.10024.51623.59162.99772.40964.53084.16503.05952.48711.7818

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 107.182 O1 C4 H11 111.357
O1 C4 H12 111.357 O1 C5 C6 107.426
O1 C5 H13 111.137 O1 C5 H14 111.137
O2 C3 H8 107.182 O2 C3 H9 111.357
O2 C3 H10 111.357 O2 C6 C5 107.426
O2 C6 H15 111.137 O2 C6 H16 111.137
C3 O2 C6 111.009 C4 O1 C5 111.009
C5 C6 H15 109.488 C5 C6 H16 109.488
C6 C5 H13 109.488 C6 C5 H14 109.488
H7 C4 H11 109.161 H7 C4 H12 109.161
H8 C3 H9 109.161 H8 C3 H10 109.161
H9 C3 H10 108.577 H11 C4 H12 108.577
H13 C5 H14 108.149 H15 C6 H16 108.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability