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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for (1-Propene, 2-methoxy-)
1A C1
1910171554
InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3 INChIKey=YOWQWFMSQCOSBA-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.8852 |
-0.0710 |
0.1666 |
|
-1.8871 |
0.0581 |
0.1489 |
| H2 |
1.9013 |
0.0169 |
1.2626 |
|
-1.9122 |
-0.0091 |
1.2461 |
| H3 |
2.6923 |
-0.7325 |
-0.1571 |
|
-2.6968 |
0.7065 |
-0.1944 |
| H4 |
2.0289 |
0.9207 |
-0.2828 |
|
-2.0186 |
-0.9431 |
-0.2828 |
| O5 |
0.6577 |
-0.7097 |
-0.2964 |
|
-0.6609 |
0.6983 |
-0.3155 |
| C6 |
-0.6139 |
1.4317 |
-0.0372 |
|
0.6261 |
-1.4269 |
-0.0046 |
| H7 |
-0.0212 |
1.8612 |
0.7820 |
|
0.0298 |
-1.8458 |
0.8174 |
| H8 |
-0.2208 |
1.8333 |
-0.9816 |
|
0.2447 |
-1.8496 |
-0.9446 |
| H9 |
-1.6455 |
1.7762 |
0.0785 |
|
1.6595 |
-1.7603 |
0.1266 |
| C10 |
-0.5787 |
-0.0822 |
-0.0347 |
|
0.5783 |
0.0865 |
-0.0313 |
| C11 |
-1.6580 |
-0.8766 |
0.1243 |
|
1.6494 |
0.8929 |
0.1220 |
| H12 |
-2.6488 |
-0.4525 |
0.2456 |
|
2.6427 |
0.4796 |
0.2600 |
| H13 |
-1.5556 |
-1.9571 |
0.1100 |
|
1.5382 |
1.9719 |
0.0862 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
C11 |
H12 |
H13 |
| C1 |
|
1.0996 |
1.0926 |
1.0983 |
1.4591 |
2.9232 |
2.7832 |
3.0627 |
3.9857 |
2.4721 |
3.6338 |
4.5507 |
3.9242 |
| H2 |
1.0996 |
| 1.7896 |
1.7948 |
2.1224 |
3.1650 |
2.7071 |
3.5831 |
4.1324 |
2.8006 |
3.8422 |
4.6859 |
4.1443 |
| H3 |
1.0926 |
1.7896 |
| 1.7858 |
2.0394 |
3.9533 |
3.8694 |
3.9685 |
5.0165 |
3.3372 |
4.3617 |
5.3635 |
4.4289 |
| H4 |
1.0983 |
1.7948 |
1.7858 |
| 2.1304 |
2.7029 |
2.4942 |
2.5263 |
3.7899 |
2.8048 |
4.1218 |
4.9037 |
4.6136 |
| O5 |
1.4591 |
2.1224 |
2.0394 |
2.1304 |
| 2.5040 |
2.8694 |
2.7764 |
3.4095 |
1.4110 |
2.3595 |
3.3605 |
2.5729 |
| C6 |
2.9232 |
3.1650 |
3.9533 |
2.7029 |
2.5040 |
|
1.0985 |
1.0989 |
1.0938 |
1.5144 |
2.5387 |
2.7878 |
3.5203 |
| H7 |
2.7832 |
2.7071 |
3.8694 |
2.4942 |
2.8694 |
1.0985 |
| 1.7751 |
1.7721 |
2.1805 |
3.2569 |
3.5419 |
4.1695 |
| H8 |
3.0627 |
3.5831 |
3.9685 |
2.5263 |
2.7764 |
1.0989 |
1.7751 |
| 1.7768 |
2.1665 |
3.2607 |
3.5534 |
4.1642 |
| H9 |
3.9857 |
4.1324 |
5.0165 |
3.7899 |
3.4095 |
1.0938 |
1.7721 |
1.7768 |
| 2.1458 |
2.6533 |
2.4499 |
3.7345 |
| C10 |
2.4721 |
2.8006 |
3.3372 |
2.8048 |
1.4110 |
1.5144 |
2.1805 |
2.1665 |
2.1458 |
|
1.3495 |
2.1216 |
2.1191 |
| C11 |
3.6338 |
3.8422 |
4.3617 |
4.1218 |
2.3595 |
2.5387 |
3.2569 |
3.2607 |
2.6533 |
1.3495 |
|
1.0846 |
1.0853 |
| H12 |
4.5507 |
4.6859 |
5.3635 |
4.9037 |
3.3605 |
2.7878 |
3.5419 |
3.5534 |
2.4499 |
2.1216 |
1.0846 |
| 1.8647 |
| H13 |
3.9242 |
4.1443 |
4.4289 |
4.6136 |
2.5729 |
3.5203 |
4.1695 |
4.1642 |
3.7345 |
2.1191 |
1.0853 |
1.8647 |
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Maximum atom distance is 5.3635Å
between atoms H3 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
C10 |
118.924 |
|
O5 |
C10 |
C6 |
117.687 |
|
O5 |
C10 |
C11 |
117.441 |
|
C6 |
C10 |
C11 |
124.759 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
109.444 |
|
H2 |
C1 |
H4 |
109.499 |
|
H2 |
C1 |
O5 |
111.321 |
|
H3 |
C1 |
H4 |
109.197 |
|
H3 |
C1 |
O5 |
105.209 |
|
H4 |
C1 |
O5 |
112.055 |
|
H7 |
C6 |
H8 |
107.760 |
|
H7 |
C6 |
H9 |
107.869 |
|
H7 |
C6 |
C10 |
112.154 |
|
H8 |
C6 |
H9 |
108.254 |
|
H8 |
C6 |
C10 |
111.003 |
|
H9 |
C6 |
C10 |
109.668 |
|
C10 |
C11 |
H12 |
120.905 |
|
C10 |
C11 |
H13 |
120.599 |
|
H12 |
C11 |
H13 |
118.480 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.