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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-307.932677
Energy at 298.15K-307.944407
HF Energy-306.993443
Nuclear repulsion energy252.941130
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 MP2/6-31G**
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 3241 3035 0.00      
2 Ag 3082 2887 0.00      
3 Ag 3074 2879 0.00      
4 Ag 1587 1486 0.00      
5 Ag 1567 1468 0.00      
6 Ag 1531 1434 0.00      
7 Ag 1488 1394 0.00      
8 Ag 1269 1188 0.00      
9 Ag 1199 1123 0.00      
10 Ag 1120 1049 0.00      
11 Ag 1042 975 0.00      
12 Ag 405 380 0.00      
13 Ag 339 318 0.00      
14 Au 3153 2953 73.63      
15 Au 3143 2944 141.60      
16 Au 1549 1450 8.43      
17 Au 1263 1183 13.63      
18 Au 1205 1128 3.25      
19 Au 860 806 0.67      
20 Au 250 234 9.53      
21 Au 108 101 6.56      
22 Au 70 65 5.20      
23 Bg 3152 2952 0.00      
24 Bg 3121 2922 0.00      
25 Bg 1549 1450 0.00      
26 Bg 1329 1244 0.00      
27 Bg 1225 1147 0.00      
28 Bg 1185 1110 0.00      
29 Bg 232 218 0.00      
30 Bg 123 116 0.00      
31 Bu 3241 3035 56.53      
32 Bu 3083 2888 123.02      
33 Bu 3076 2881 63.91      
34 Bu 1595 1493 1.74      
35 Bu 1568 1469 17.27      
36 Bu 1522 1426 11.91      
37 Bu 1388 1300 36.11      
38 Bu 1248 1169 145.72      
39 Bu 1194 1119 205.29      
40 Bu 989 927 57.40      
41 Bu 515 482 4.53      
42 Bu 149 140 4.56      

Unscaled Zero Point Vibrational Energy (zpe) 32014.5 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 29981.6 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 MP2/6-31G**
ABC
0.62487 0.04328 0.04175

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.355 1.172 0.000
O2 -1.355 -1.172 0.000
C3 -1.461 -2.584 0.000
C4 1.461 2.584 0.000
C5 0.000 0.756 0.000
C6 0.000 -0.756 0.000
H7 2.521 2.823 0.000
H8 -2.521 -2.823 0.000
H9 -0.992 -3.019 0.889
H10 -0.992 -3.019 -0.889
H11 0.992 3.019 0.889
H12 0.992 3.019 -0.889
H13 -0.529 1.127 0.886
H14 -0.529 1.127 -0.886
H15 0.529 -1.127 0.886
H16 0.529 -1.127 -0.886

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O13.58314.69481.41631.41732.35662.02095.56614.88534.88532.08162.08162.08182.08182.59882.5988
O23.58311.41634.69482.35661.41735.56612.02092.08162.08164.88534.88532.59882.59882.08182.0818
C34.69481.41635.93763.64602.34046.71511.08661.09471.09476.18146.18143.92803.92802.62052.6205
C41.41634.69485.93762.34043.64601.08666.71516.18146.18141.09471.09472.62052.62053.92803.9280
C51.41732.35663.64602.34041.51213.25984.37754.00344.00342.62612.62611.09621.09622.14712.1471
C62.35661.41732.34043.64601.51214.37753.25982.62612.62614.00344.00342.14712.14711.09621.0962
H72.02095.56616.71511.08663.25984.37757.56916.87466.87461.77931.77933.60003.60004.51164.5116
H85.56612.02091.08666.71514.37753.25987.56911.77931.77936.87466.87464.51164.51163.60003.6000
H94.88532.08161.09476.18144.00342.62616.87461.77931.77706.35636.60004.17224.53382.42763.0069
H104.88532.08161.09476.18144.00342.62616.87461.77931.77706.60006.35634.53384.17223.00692.4276
H112.08164.88536.18141.09472.62614.00341.77936.87466.35636.60001.77702.42763.00694.17224.5338
H122.08164.88536.18141.09472.62614.00341.77936.87466.60006.35631.77703.00692.42764.53384.1722
H132.08182.59883.92802.62051.09622.14713.60004.51164.17224.53382.42763.00691.77162.48973.0557
H142.08182.59883.92802.62051.09622.14713.60004.51164.53384.17223.00692.42761.77163.05572.4897
H152.59882.08182.62053.92802.14711.09624.51163.60002.42763.00694.17224.53382.48973.05571.7716
H162.59882.08182.62053.92802.14711.09624.51163.60003.00692.42764.53384.17223.05572.48971.7716

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 106.955 O1 C4 H11 111.347
O1 C4 H12 111.347 O1 C5 C6 107.076
O1 C5 H13 111.195 O1 C5 H14 111.195
O2 C3 H8 106.955 O2 C3 H9 111.347
O2 C3 H10 111.347 O2 C6 C5 107.076
O2 C6 H15 111.195 O2 C6 H16 111.195
C3 O2 C6 111.373 C4 O1 C5 111.373
C5 C6 H15 109.782 C5 C6 H16 109.782
C6 C5 H13 109.782 C6 C5 H14 109.782
H7 C4 H11 109.320 H7 C4 H12 109.320
H8 C3 H9 109.320 H8 C3 H10 109.320
H9 C3 H10 108.515 H11 C4 H12 108.515
H13 C5 H14 107.814 H15 C6 H16 107.814
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability