|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)
1A C1
1910171554
InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3 INChIKey=YOWQWFMSQCOSBA-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.8393 |
-0.0854 |
0.1499 |
|
-1.8413 |
0.0713 |
0.1315 |
| H2 |
1.8606 |
0.0849 |
1.2444 |
|
-1.8714 |
-0.0819 |
1.2282 |
| H3 |
2.6563 |
-0.7723 |
-0.1181 |
|
-2.6617 |
0.7466 |
-0.1549 |
| H4 |
2.0043 |
0.8792 |
-0.3667 |
|
-1.9930 |
-0.9027 |
-0.3713 |
| O5 |
0.6396 |
-0.7334 |
-0.2653 |
|
-0.6435 |
0.7234 |
-0.2828 |
| C6 |
-0.5643 |
1.4241 |
-0.0365 |
|
0.5771 |
-1.4194 |
-0.0088 |
| H7 |
0.0323 |
1.8508 |
0.7903 |
|
-0.0235 |
-1.8383 |
0.8192 |
| H8 |
-0.1488 |
1.8264 |
-0.9791 |
|
0.1740 |
-1.8402 |
-0.9487 |
| H9 |
-1.5951 |
1.7940 |
0.0693 |
|
1.6100 |
-1.7784 |
0.1125 |
| C10 |
-0.5577 |
-0.0828 |
-0.0326 |
|
0.5572 |
0.0872 |
-0.0288 |
| C11 |
-1.6637 |
-0.8382 |
0.1134 |
|
1.6552 |
0.8547 |
0.1156 |
| H12 |
-2.6465 |
-0.3732 |
0.2086 |
|
2.6410 |
0.4000 |
0.2272 |
| H13 |
-1.6015 |
-1.9289 |
0.1081 |
|
1.5835 |
1.9446 |
0.0924 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
C11 |
H12 |
H13 |
| C1 |
|
1.1078 |
1.1005 |
1.1066 |
1.4254 |
2.8444 |
2.7247 |
2.9803 |
3.9158 |
2.4039 |
3.5832 |
4.4954 |
3.9038 |
| H2 |
1.1078 |
| 1.7956 |
1.8019 |
2.1070 |
3.0519 |
2.5821 |
3.4662 |
4.0303 |
2.7399 |
3.8147 |
4.6472 |
4.1633 |
| H3 |
1.1005 |
1.7956 |
| 1.7928 |
2.0225 |
3.8991 |
3.8198 |
3.9196 |
4.9694 |
3.2882 |
4.3267 |
5.3278 |
4.4179 |
| H4 |
1.1066 |
1.8019 |
1.7928 |
| 2.1150 |
2.6464 |
2.4843 |
2.4307 |
3.7393 |
2.7570 |
4.0785 |
4.8507 |
4.5949 |
| O5 |
1.4254 |
2.1070 |
2.0225 |
2.1150 |
| 2.4812 |
2.8567 |
2.7720 |
3.3902 |
1.3823 |
2.3366 |
3.3395 |
2.5673 |
| C6 |
2.8444 |
3.0519 |
3.8991 |
2.6464 |
2.4812 |
|
1.1053 |
1.1059 |
1.1002 |
1.5069 |
2.5198 |
2.7615 |
3.5128 |
| H7 |
2.7247 |
2.5821 |
3.8198 |
2.4843 |
2.8567 |
1.1053 |
| 1.7789 |
1.7808 |
2.1827 |
3.2504 |
3.5299 |
4.1738 |
| H8 |
2.9803 |
3.4662 |
3.9196 |
2.4307 |
2.7720 |
1.1059 |
1.7789 |
| 1.7866 |
2.1698 |
3.2540 |
3.5338 |
4.1707 |
| H9 |
3.9158 |
4.0303 |
4.9694 |
3.7393 |
3.3902 |
1.1002 |
1.7808 |
1.7866 |
| 2.1468 |
2.6334 |
2.4128 |
3.7231 |
| C10 |
2.4039 |
2.7399 |
3.2882 |
2.7570 |
1.3823 |
1.5069 |
2.1827 |
2.1698 |
2.1468 |
|
1.3473 |
2.1226 |
2.1255 |
| C11 |
3.5832 |
3.8147 |
4.3267 |
4.0785 |
2.3366 |
2.5198 |
3.2504 |
3.2540 |
2.6334 |
1.3473 |
|
1.0914 |
1.0925 |
| H12 |
4.4954 |
4.6472 |
5.3278 |
4.8507 |
3.3395 |
2.7615 |
3.5299 |
3.5338 |
2.4128 |
2.1226 |
1.0914 |
| 1.8768 |
| H13 |
3.9038 |
4.1633 |
4.4179 |
4.5949 |
2.5673 |
3.5128 |
4.1738 |
4.1707 |
3.7231 |
2.1255 |
1.0925 |
1.8768 |
|
Maximum atom distance is 5.3278Å
between atoms H3 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
C10 |
117.776 |
|
O5 |
C10 |
C6 |
118.295 |
|
O5 |
C10 |
C11 |
117.733 |
|
C6 |
C10 |
C11 |
123.873 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.798 |
|
H2 |
C1 |
H4 |
108.929 |
|
H2 |
C1 |
O5 |
111.953 |
|
H3 |
C1 |
H4 |
108.643 |
|
H3 |
C1 |
O5 |
105.673 |
|
H4 |
C1 |
O5 |
112.694 |
|
H7 |
C6 |
H8 |
107.122 |
|
H7 |
C6 |
H9 |
107.693 |
|
H7 |
C6 |
C10 |
112.442 |
|
H8 |
C6 |
H9 |
108.161 |
|
H8 |
C6 |
C10 |
111.368 |
|
H9 |
C6 |
C10 |
109.878 |
|
C10 |
C11 |
H12 |
120.650 |
|
C10 |
C11 |
H13 |
120.831 |
|
H12 |
C11 |
H13 |
118.492 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.