All results from a given calculation for CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)
using model chemistry: MP2/cc-pVDZ
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/cc-pVDZ
| hartrees |
Energy at 0K | -231.710632 |
Energy at 298.15K | |
HF Energy | -230.967318 |
Nuclear repulsion energy | 179.329492 |
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/cc-pVDZ
Geometric Data calculated at MP2/cc-pVDZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.809 |
-0.075 |
0.214 |
H2 |
1.729 |
-0.046 |
1.317 |
H3 |
2.662 |
-0.710 |
-0.064 |
H4 |
1.995 |
0.947 |
-0.161 |
O5 |
0.663 |
-0.673 |
-0.379 |
C6 |
-0.612 |
1.419 |
-0.042 |
H7 |
-0.036 |
1.853 |
0.792 |
H8 |
-0.203 |
1.832 |
-0.981 |
H9 |
-1.657 |
1.744 |
0.060 |
C10 |
-0.543 |
-0.086 |
-0.055 |
C11 |
-1.606 |
-0.890 |
0.154 |
H12 |
-2.598 |
-0.464 |
0.318 |
H13 |
-1.484 |
-1.975 |
0.128 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
C11 |
H12 |
H13 |
C1 | | 1.1060 | 1.0991 | 1.1045 | 1.4225 | 2.8562 | 2.7307 | 3.0186 | 3.9179 | 2.3678 | 3.5122 | 4.4255 | 3.8033 |
H2 | 1.1060 | | 1.7942 | 1.8000 | 2.0986 | 3.0772 | 2.6448 | 3.5404 | 4.0307 | 2.6540 | 3.6314 | 4.4597 | 3.9315 | H3 | 1.0991 | 1.7942 | | 1.7897 | 2.0240 | 3.9051 | 3.8188 | 3.9381 | 4.9695 | 3.2653 | 4.2777 | 5.2794 | 4.3390 | H4 | 1.1045 | 1.8000 | 1.7897 | | 2.1087 | 2.6512 | 2.4190 | 2.5066 | 3.7442 | 2.7422 | 4.0550 | 4.8283 | 4.5527 | O5 | 1.4225 | 2.0986 | 2.0240 | 2.1087 | | 2.4725 | 2.8707 | 2.7175 | 3.3793 | 1.3799 | 2.3412 | 3.3410 | 2.5619 | C6 | 2.8562 | 3.0772 | 3.9051 | 2.6512 | 2.4725 | | 1.1030 | 1.1038 | 1.0998 | 1.5066 | 2.5217 | 2.7606 | 3.5085 | H7 | 2.7307 | 2.6448 | 3.8188 | 2.4190 | 2.8707 | 1.1030 | | 1.7811 | 1.7819 | 2.1761 | 3.2246 | 3.4867 | 4.1465 | H8 | 3.0186 | 3.5404 | 3.9381 | 2.5066 | 2.7175 | 1.1038 | 1.7811 | | 1.7907 | 2.1567 | 3.2659 | 3.5631 | 4.1671 | H9 | 3.9179 | 4.0307 | 4.9695 | 3.7442 | 3.3793 | 1.0998 | 1.7819 | 1.7907 | | 2.1460 | 2.6367 | 2.4146 | 3.7243 | C10 | 2.3678 | 2.6540 | 3.2653 | 2.7422 | 1.3799 | 1.5066 | 2.1761 | 2.1567 | 2.1460 | | 1.3492 | 2.1222 | 2.1183 | C11 | 3.5122 | 3.6314 | 4.2777 | 4.0550 | 2.3412 | 2.5217 | 3.2246 | 3.2659 | 2.6367 | 1.3492 | | 1.0914 | 1.0923 | H12 | 4.4255 | 4.4597 | 5.2794 | 4.8283 | 3.3410 | 2.7606 | 3.4867 | 3.5631 | 2.4146 | 2.1222 | 1.0914 | | 1.8866 | H13 | 3.8033 | 3.9315 | 4.3390 | 4.5527 | 2.5619 | 3.5085 | 4.1465 | 4.1671 | 3.7243 | 2.1183 | 1.0923 | 1.8866 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O5 |
C10 |
115.325 |
|
H2 |
C1 |
H3 |
108.911 |
H2 |
C1 |
H4 |
109.035 |
|
H2 |
C1 |
O5 |
111.584 |
H3 |
C1 |
H4 |
108.609 |
|
H3 |
C1 |
O5 |
106.061 |
H4 |
C1 |
O5 |
112.513 |
|
O5 |
C10 |
C6 |
117.804 |
O5 |
C10 |
C11 |
118.154 |
|
C6 |
C10 |
C11 |
123.923 |
H7 |
C6 |
H8 |
107.628 |
|
H7 |
C6 |
H9 |
107.987 |
H7 |
C6 |
C10 |
112.072 |
|
H8 |
C6 |
H9 |
108.710 |
H8 |
C6 |
C10 |
110.475 |
|
H9 |
C6 |
C10 |
109.864 |
C10 |
C11 |
H12 |
120.443 |
|
C10 |
C11 |
H13 |
120.002 |
H12 |
C11 |
H13 |
119.527 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability