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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-231.706972
Energy at 298.15K-231.715546
HF Energy-230.962680
Nuclear repulsion energy179.967112
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 3374 3160 5.89      
2 A 3265 3058 0.61      
3 A 3249 3042 19.75      
4 A 3242 3036 17.06      
5 A 3210 3006 12.82      
6 A 3190 2988 44.87      
7 A 3128 2929 15.76      
8 A 3104 2907 47.35      
9 A 1756 1644 66.68      
10 A 1571 1471 6.83      
11 A 1562 1462 7.50      
12 A 1550 1451 7.77      
13 A 1536 1439 5.81      
14 A 1525 1428 1.55      
15 A 1474 1381 7.13      
16 A 1448 1356 24.36      
17 A 1335 1250 155.18      
18 A 1233 1155 0.13      
19 A 1202 1125 3.89      
20 A 1143 1071 94.78      
21 A 1094 1025 1.34      
22 A 1046 979 3.44      
23 A 955 894 5.05      
24 A 833 780 54.39      
25 A 830 777 8.04      
26 A 766 717 2.71      
27 A 539 504 4.04      
28 A 470 440 5.10      
29 A 417 390 0.61      
30 A 319 298 1.13      
31 A 246 230 1.38      
32 A 199 186 1.02      
33 A 85 79 7.43      

Unscaled Zero Point Vibrational Energy (zpe) 25446.4 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 23830.5 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
0.26874 0.14337 0.10110

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 1.811 -0.070 0.220
H2 1.727 -0.075 1.310
H3 2.653 -0.689 -0.076
H4 1.984 0.951 -0.123
O5 0.666 -0.657 -0.392
C6 -0.625 1.413 -0.041
H7 -0.046 1.846 0.774
H8 -0.241 1.820 -0.977
H9 -1.659 1.728 0.077
C10 -0.548 -0.085 -0.054
C11 -1.589 -0.900 0.156
H12 -2.575 -0.498 0.330
H13 -1.458 -1.971 0.128

Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 C11 H12 H13
C11.09231.08601.09111.42502.86422.72583.03613.91102.37523.50094.40803.7821
H21.09231.77611.78042.08773.09362.66883.56244.02902.65233.60664.43173.8896
H31.08601.77611.77172.01233.89433.79963.93464.94553.25754.25385.24674.3105
H41.09111.78041.77172.09682.65152.39362.53703.73062.73734.03444.80524.5217
O51.42502.08772.01232.09682.46432.85172.70213.36331.38352.33343.32362.5504
C62.86423.09363.89432.65152.46431.09011.09051.08721.50022.51372.75513.4884
H72.72582.66883.79962.39362.85171.09011.76181.76072.16093.21043.47674.1205
H83.03613.56243.93462.53702.70211.09051.76181.76962.13973.24133.54034.1321
H93.91104.02904.94553.73063.36331.08721.76071.76962.13062.63052.42073.7045
C102.37522.65233.25752.73731.38351.50022.16092.13972.13061.33882.10352.1010
C113.50093.60664.25384.03442.33342.51373.21043.24132.63051.33881.07831.0787
H124.40804.43175.24674.80523.32362.75513.47673.54032.42072.10351.07831.8591
H133.78213.88964.31054.52172.55043.48844.12054.13213.70452.10101.07871.8591

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 115.489 H2 C1 H3 109.240
H2 C1 H4 109.257 H2 C1 O5 111.369
H3 C1 H4 108.931 H3 C1 O5 105.732
H4 C1 O5 112.204 O5 C10 C6 117.365
O5 C10 C11 117.983 C6 C10 C11 124.514
H7 C6 H8 107.792 H7 C6 H9 107.937
H7 C6 C10 112.102 H8 C6 H9 108.700
H8 C6 C10 110.368 H9 C6 C10 109.842
C10 C11 H12 120.600 C10 C11 H13 120.326
H12 C11 H13 119.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability