return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-231.679050
Energy at 298.15K-231.687605
HF Energy-230.949540
Nuclear repulsion energy179.808737
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 MP3/6-31G*
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 3324 3120 7.45      
2 A 3233 3035 0.79      
3 A 3211 3013 21.64      
4 A 3202 3006 17.60      
5 A 3168 2974 12.93      
6 A 3153 2960 46.83      
7 A 3102 2912 15.55      
8 A 3083 2893 38.63      
9 A 1789 1679 71.05      
10 A 1570 1474 4.60      
11 A 1563 1467 10.22      
12 A 1551 1456 8.51      
13 A 1539 1445 6.71      
14 A 1532 1438 1.92      
15 A 1482 1391 15.81      
16 A 1455 1366 20.44      
17 A 1355 1271 146.89      
18 A 1241 1165 0.13      
19 A 1207 1133 3.63      
20 A 1163 1092 92.85      
21 A 1100 1032 1.39      
22 A 1054 989 3.51      
23 A 964 905 5.15      
24 A 853 800 57.17      
25 A 840 788 10.91      
26 A 770 723 2.17      
27 A 548 514 4.07      
28 A 476 447 5.90      
29 A 420 395 0.68      
30 A 317 298 1.35      
31 A 238 223 1.67      
32 A 191 179 1.07      
33 A 80 75 7.43      

Unscaled Zero Point Vibrational Energy (zpe) 25387.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 23828.3 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 MP3/6-31G*
ABC
0.26579 0.14344 0.10143

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.809 -0.062 0.236
H2 1.701 -0.117 1.326
H3 2.662 -0.667 -0.071
H4 1.986 0.979 -0.059
O5 0.679 -0.620 -0.423
C6 -0.663 1.410 -0.037
H7 -0.089 1.856 0.782
H8 -0.289 1.833 -0.976
H9 -1.708 1.700 0.087
C10 -0.546 -0.090 -0.061
C11 -1.556 -0.934 0.163
H12 -2.555 -0.567 0.364
H13 -1.399 -2.005 0.124

Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 C11 H12 H13
C11.09691.09071.09581.42242.88932.75273.07573.93612.37363.47644.39493.7527
H21.09691.78351.78912.08763.12682.71893.61424.05682.64063.55314.38643.8240
H31.09071.78351.77902.01523.92043.82943.97234.97273.25994.23285.23664.2809
H41.09581.78911.77902.09702.68412.40532.59793.76722.74884.03164.81614.5168
O51.42242.08762.01522.09702.46282.85822.69403.36681.38262.33113.32862.5569
C62.88933.12683.92042.68412.46281.09521.09541.09201.50442.51602.76593.4975
H72.75272.71893.82942.40532.85821.09521.76951.76882.16913.21183.48214.1303
H83.07573.61423.97232.59792.69401.09541.76951.77802.14543.24953.56284.1447
H93.93614.05684.97273.76723.36681.09201.76881.77802.13892.63912.43573.7182
C102.37362.64063.25992.74881.38261.50442.16912.14542.13891.33472.10822.1050
C113.47643.55314.23284.03162.33112.51603.21183.24952.63911.33471.08361.0836
H124.39494.38645.23664.81613.32862.76593.48213.56282.43572.10821.08361.8609
H133.75273.82404.28094.51682.55693.49754.13034.14473.71822.10501.08361.8609

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 115.598 H2 C1 H3 109.229
H2 C1 H4 109.358 H2 C1 O5 111.262
H3 C1 H4 108.908 H3 C1 O5 105.863
H4 C1 O5 112.112 O5 C10 C6 117.031
O5 C10 C11 118.148 C6 C10 C11 124.689
H7 C6 H8 107.757 H7 C6 H9 107.941
H7 C6 C10 112.148 H8 C6 H9 108.748
H8 C6 C10 110.230 H9 C6 C10 109.917
C10 C11 H12 120.981 C10 C11 H13 120.670
H12 C11 H13 118.332
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability