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All results from a given calculation for CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)

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 C1 1A
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-231.336553
Energy at 298.15K-231.344950
Nuclear repulsion energy176.344790
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 A 3293 3151 10.76      
2 A 3200 3062 21.74      
3 A 3192 3054 1.89      
4 A 3158 3021 19.02      
5 A 3137 3002 29.61      
6 A 3133 2997 37.11      
7 A 3061 2928 26.63      
8 A 3054 2922 28.84      
9 A 1718 1644 51.90      
10 A 1580 1511 0.59      
11 A 1574 1506 17.19      
12 A 1562 1495 6.95      
13 A 1552 1485 8.81      
14 A 1516 1450 1.32      
15 A 1487 1423 7.73      
16 A 1471 1408 4.66      
17 A 1290 1234 116.30      
18 A 1205 1153 5.09      
19 A 1169 1119 2.79      
20 A 1119 1071 0.71      
21 A 1060 1014 12.12      
22 A 1050 1005 80.32      
23 A 928 888 6.14      
24 A 851 814 65.48      
25 A 780 746 6.79      
26 A 744 712 7.30      
27 A 531 508 3.98      
28 A 461 441 7.16      
29 A 416 398 0.96      
30 A 293 280 2.37      
31 A 220 211 2.25      
32 A 175 167 1.42      
33 A 72 69 9.99      

Unscaled Zero Point Vibrational Energy (zpe) 25025.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 23944.8 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 MP2/6-31G
ABC
0.25895 0.13593 0.09692

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.874 -0.051 0.241
H2 1.784 -0.142 1.333
H3 2.715 -0.649 -0.116
H4 2.024 1.002 -0.034
O5 0.694 -0.627 -0.432
C6 -0.694 1.425 -0.038
H7 -0.119 1.880 0.781
H8 -0.330 1.847 -0.986
H9 -1.746 1.710 0.090
C10 -0.575 -0.086 -0.056
C11 -1.584 -0.955 0.168
H12 -2.593 -0.603 0.368
H13 -1.409 -2.027 0.131

Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 C11 H12 H13
C11.09911.09231.09791.47642.97492.82653.15634.02812.46683.57454.50303.8340
H21.09911.79541.79802.13103.23682.83093.71494.17562.73783.65484.50613.8985
H31.09231.79541.79142.04603.99103.90264.03185.05043.33804.31885.33044.3557
H41.09791.79801.79142.14062.75062.45472.67583.83762.81684.10874.90444.5813
O51.47642.13102.04602.14062.50852.90162.73413.41881.42972.37783.38302.5884
C62.97493.23683.99102.75062.50851.09971.09941.09731.51522.54882.80773.5293
H72.82652.83093.90262.45472.90161.09971.77961.77562.18433.24903.52954.1657
H83.15633.71494.03182.67582.73411.09941.77961.78372.15863.27933.59964.1738
H94.02814.17565.05043.83763.41881.09731.77561.78372.14892.67112.47903.7527
C102.46682.73783.33802.81681.42971.51522.18432.15862.14891.35042.12642.1217
C113.57453.65484.31884.10872.37782.54883.24903.27932.67111.35041.08771.0871
H124.50304.50615.33044.90443.38302.80773.52953.59962.47902.12641.08771.8671
H133.83403.89854.35574.58132.58843.52934.16574.17383.75272.12171.08711.8671

picture of 1-Propene, 2-methoxy- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O5 C10 116.161 H2 C1 H3 110.028
H2 C1 H4 109.851 H2 C1 O5 110.822
H3 C1 H4 109.752 H3 C1 O5 104.605
H4 C1 O5 111.668 O5 C10 C6 116.789
O5 C10 C11 117.557 C6 C10 C11 125.504
H7 C6 H8 108.048 H7 C6 H9 107.847
H7 C6 C10 112.326 H8 C6 H9 108.586
H8 C6 C10 110.283 H9 C6 C10 109.646
C10 C11 H12 121.045 C10 C11 H13 120.633
H12 C11 H13 118.306
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability