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

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-42.583661
Energy at 298.15K-42.591979
HF Energy-42.150930
Nuclear repulsion energy97.741933
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/CEP-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 3274 3163 23.56      
2 A 3190 3082 41.55      
3 A 3166 3059 8.26      
4 A 3148 3042 39.13      
5 A 3134 3028 67.82      
6 A 3124 3019 44.06      
7 A 3033 2931 66.76      
8 A 3028 2926 36.39      
9 A 1682 1625 64.76      
10 A 1532 1481 0.34      
11 A 1523 1472 19.13      
12 A 1516 1464 10.82      
13 A 1505 1454 9.20      
14 A 1486 1436 0.61      
15 A 1461 1412 9.25      
16 A 1437 1388 4.91      
17 A 1267 1224 134.17      
18 A 1184 1144 4.66      
19 A 1141 1103 3.22      
20 A 1086 1049 0.42      
21 A 1045 1010 79.20      
22 A 1028 994 14.76      
23 A 912 881 4.25      
24 A 774 748 94.47      
25 A 755 730 8.59      
26 A 719 695 12.65      
27 A 507 490 5.00      
28 A 439 424 5.02      
29 A 396 383 0.96      
30 A 293 283 2.43      
31 A 237 229 2.46      
32 A 188 182 1.65      
33 A 80 78 12.75      

Unscaled Zero Point Vibrational Energy (zpe) 24644.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 23814.4 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/CEP-31G
ABC
0.25275 0.13221 0.09345

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.900 -0.067 0.222
H2 1.821 -0.065 1.329
H3 2.732 -0.717 -0.102
H4 2.059 0.965 -0.152
O5 0.689 -0.685 -0.391
C6 -0.652 1.461 -0.044
H7 -0.057 1.909 0.780
H8 -0.270 1.865 -1.007
H9 -1.706 1.782 0.081
C10 -0.578 -0.080 -0.042
C11 -1.657 -0.932 0.155
H12 -2.664 -0.531 0.331
H13 -1.509 -2.021 0.120

Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 C11 H12 H13
C11.11071.10361.10951.49132.98732.83763.15484.05542.49273.66134.58903.9314
H21.11071.81781.82022.15043.21442.77993.68154.17232.76323.77124.61784.0469
H31.10361.81781.81222.06324.02493.93124.06125.09643.37144.40155.41624.4431
H41.10951.82021.81222.15832.75882.49792.63943.85992.83944.18374.97794.6616
O51.49132.15042.06322.15832.55482.94292.79293.47101.44742.42143.43322.6232
C62.98733.21444.02492.75882.55481.11101.11151.10851.54312.60302.85583.5903
H72.83762.77993.93122.49792.94291.11101.80011.79522.21473.32003.59904.2421
H83.15483.68154.06122.63942.79291.11151.80011.80312.19263.33063.64104.2316
H94.05544.17235.09643.85993.47101.10851.79521.80312.18062.71572.51643.8090
C102.49272.76323.37142.83941.44741.54312.21472.19262.18061.38842.16592.1592
C113.66133.77124.40154.18372.42142.60303.32003.33062.71571.38841.09791.1000
H124.58904.61785.41624.97793.43322.85583.59903.64102.51642.16591.09791.8967
H133.93144.04694.44314.66162.62323.59034.24214.23163.80902.15921.10001.8967

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 116.034 H2 C1 H3 110.360
H2 C1 H4 110.134 H2 C1 O5 110.621
H3 C1 H4 109.934 H3 C1 O5 104.335
H4 C1 O5 111.325 O5 C10 C6 117.338
O5 C10 C11 117.259 C6 C10 C11 125.156
H7 C6 H8 108.180 H7 C6 H9 107.965
H7 C6 C10 112.092 H8 C6 H9 108.632
H8 C6 C10 110.320 H9 C6 C10 109.560
C10 C11 H12 120.742 C10 C11 H13 119.947
H12 C11 H13 119.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability