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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-42.913521
Energy at 298.15K-42.922023
HF Energy-42.256198
Nuclear repulsion energy99.835713
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 3312 3145 10.51      
2 A 3211 3049 29.16      
3 A 3211 3048 3.49      
4 A 3202 3040 22.70      
5 A 3174 3014 20.07      
6 A 3165 3005 55.33      
7 A 3087 2930 28.48      
8 A 3071 2916 58.31      
9 A 1728 1641 82.90      
10 A 1533 1455 2.50      
11 A 1525 1447 13.01      
12 A 1515 1438 13.86      
13 A 1505 1429 6.33      
14 A 1502 1426 2.96      
15 A 1457 1384 16.65      
16 A 1424 1352 23.06      
17 A 1315 1249 170.75      
18 A 1213 1152 0.53      
19 A 1179 1119 3.36      
20 A 1119 1063 99.51      
21 A 1074 1019 1.57      
22 A 1029 977 5.14      
23 A 932 885 3.18      
24 A 813 772 13.55      
25 A 766 727 77.28      
26 A 736 699 18.39      
27 A 526 499 5.65      
28 A 457 434 3.56      
29 A 409 389 0.84      
30 A 321 304 1.37      
31 A 256 243 1.53      
32 A 217 206 1.25      
33 A 85 81 9.34      

Unscaled Zero Point Vibrational Energy (zpe) 25034.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 23767.4 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
0.26255 0.14010 0.09833

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 1.830 -0.080 0.212
H2 1.741 -0.028 1.314
H3 2.671 -0.735 -0.061
H4 2.010 0.931 -0.195
O5 0.665 -0.694 -0.371
C6 -0.600 1.439 -0.044
H7 -0.018 1.872 0.788
H8 -0.197 1.841 -0.991
H9 -1.646 1.768 0.063
C10 -0.545 -0.082 -0.049
C11 -1.639 -0.887 0.151
H12 -2.627 -0.452 0.311
H13 -1.528 -1.977 0.124

Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 C11 H12 H13
C11.10641.10031.10491.44032.87732.74893.04073.93952.38873.56204.47393.8576
H21.10641.80361.80852.10743.07902.64243.54454.03292.66163.67644.50213.9875
H31.10031.80361.79722.03003.92763.84013.96544.99153.28084.31745.31864.3822
H41.10491.80851.79722.11692.66412.44292.51653.75992.75254.09184.86594.5909
O51.44032.10742.03002.11692.50112.89712.74823.40461.39302.37013.37102.5884
C62.87733.07903.92762.66412.50111.10431.10541.10141.52212.55472.79433.5430
H72.74892.64243.84012.44292.89711.10431.78861.78472.19003.26273.52604.1870
H83.04073.54453.96542.51652.74821.10541.78861.79392.17013.29063.58634.1941
H93.93954.03294.99153.75993.40461.10141.78471.79392.15662.65712.43993.7473
C102.38872.66163.28082.75251.39301.52212.19002.17012.15661.37312.14582.1413
C113.56203.67644.31744.09182.37012.55473.26273.29062.65711.37311.09211.0953
H124.47394.50215.31864.86593.37102.79433.52603.58632.43992.14581.09211.8893
H133.85763.98754.38224.59092.58843.54304.18704.19413.74732.14131.09531.8893

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 114.922 H2 C1 H3 109.643
H2 C1 H4 109.741 H2 C1 O5 111.005
H3 C1 H4 109.175 H3 C1 O5 105.289
H4 C1 O5 111.875 O5 C10 C6 118.114
O5 C10 C11 117.924 C6 C10 C11 123.785
H7 C6 H8 108.084 H7 C6 H9 108.019
H7 C6 C10 112.008 H8 C6 H9 108.758
H8 C6 C10 110.354 H9 C6 C10 109.531
C10 C11 H12 120.590 C10 C11 H13 119.921
H12 C11 H13 119.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability