|
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 C4H10O (Methyl propyl ether)
1A' C2
1910171554
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 INChIKey=VNKYTQGIUYNRMY-UHFFFAOYSA-N
MP2=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4169 |
0.4988 |
0.0000 |
|
-2.4553 |
0.2491 |
0.0000 |
| O2 |
-1.2562 |
-0.3985 |
0.0000 |
|
-1.2088 |
-0.5249 |
0.0000 |
| C3 |
0.0000 |
0.3617 |
0.0000 |
|
-0.0370 |
0.3598 |
0.0000 |
| C4 |
1.1324 |
-0.6740 |
0.0000 |
|
1.1954 |
-0.5547 |
0.0000 |
| C5 |
2.5246 |
0.0032 |
0.0000 |
|
2.5111 |
0.2613 |
0.0000 |
| H6 |
-3.2967 |
-0.1472 |
0.0000 |
|
-3.2644 |
-0.4835 |
0.0000 |
| H7 |
-2.4353 |
1.1417 |
0.8914 |
|
-2.5393 |
0.8867 |
0.8914 |
| H8 |
-2.4353 |
1.1417 |
-0.8914 |
|
-2.5393 |
0.8867 |
-0.8914 |
| H9 |
0.0688 |
1.0064 |
0.8907 |
|
-0.0344 |
1.0081 |
0.8907 |
| H10 |
0.0688 |
1.0064 |
-0.8907 |
|
-0.0344 |
1.0081 |
-0.8907 |
| H11 |
1.0132 |
-1.3080 |
-0.8843 |
|
1.1416 |
-1.1975 |
-0.8843 |
| H12 |
1.0132 |
-1.3080 |
0.8843 |
|
1.1416 |
-1.1975 |
0.8843 |
| H13 |
2.6456 |
0.6327 |
0.8886 |
|
2.5670 |
0.8999 |
0.8886 |
| H14 |
2.6456 |
0.6327 |
-0.8886 |
|
2.5670 |
0.8999 |
-0.8886 |
| H15 |
3.3208 |
-0.7479 |
0.0000 |
|
3.3798 |
-0.4044 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4672 |
2.4208 |
3.7381 |
4.9663 |
1.0915 |
1.0992 |
1.0992 |
2.6888 |
2.6888 |
3.9764 |
3.9764 |
5.1416 |
5.1416 |
5.8716 |
| O2 |
1.4672 |
|
1.4683 |
2.4044 |
3.8021 |
2.0560 |
2.1348 |
2.1348 |
2.1266 |
2.1266 |
2.5998 |
2.5998 |
4.1324 |
4.1324 |
4.5902 |
| C3 |
2.4208 |
1.4683 |
|
1.5346 |
2.5500 |
3.3357 |
2.7081 |
2.7081 |
1.1017 |
1.1017 |
2.1439 |
2.1439 |
2.8040 |
2.8040 |
3.5012 |
| C4 |
3.7381 |
2.4044 |
1.5346 |
|
1.5482 |
4.4604 |
4.1013 |
4.1013 |
2.1791 |
2.1791 |
1.0946 |
1.0946 |
2.1879 |
2.1879 |
2.1896 |
| C5 |
4.9663 |
3.8021 |
2.5500 |
1.5482 |
| 5.8233 |
5.1664 |
5.1664 |
2.7983 |
2.7983 |
2.1876 |
2.1876 |
1.0957 |
1.0957 |
1.0945 |
| H6 |
1.0915 |
2.0560 |
3.3357 |
4.4604 |
5.8233 |
| 1.7882 |
1.7882 |
3.6675 |
3.6675 |
4.5502 |
4.5502 |
6.0588 |
6.0588 |
6.6447 |
| H7 |
1.0992 |
2.1348 |
2.7081 |
4.1013 |
5.1664 |
1.7882 |
| 1.7827 |
2.5078 |
3.0765 |
4.5876 |
4.2300 |
5.1063 |
5.4077 |
6.1235 |
| H8 |
1.0992 |
2.1348 |
2.7081 |
4.1013 |
5.1664 |
1.7882 |
1.7827 |
| 3.0765 |
2.5078 |
4.2300 |
4.5876 |
5.4077 |
5.1063 |
6.1235 |
| H9 |
2.6888 |
2.1266 |
1.1017 |
2.1791 |
2.7983 |
3.6675 |
2.5078 |
3.0765 |
| 1.7814 |
3.0657 |
2.4996 |
2.6037 |
3.1536 |
3.8008 |
| H10 |
2.6888 |
2.1266 |
1.1017 |
2.1791 |
2.7983 |
3.6675 |
3.0765 |
2.5078 |
1.7814 |
| 2.4996 |
3.0657 |
3.1536 |
2.6037 |
3.8008 |
| H11 |
3.9764 |
2.5998 |
2.1439 |
1.0946 |
2.1876 |
4.5502 |
4.5876 |
4.2300 |
3.0657 |
2.4996 |
| 1.7686 |
3.0942 |
2.5360 |
2.5339 |
| H12 |
3.9764 |
2.5998 |
2.1439 |
1.0946 |
2.1876 |
4.5502 |
4.2300 |
4.5876 |
2.4996 |
3.0657 |
1.7686 |
| 2.5360 |
3.0942 |
2.5339 |
| H13 |
5.1416 |
4.1324 |
2.8040 |
2.1879 |
1.0957 |
6.0588 |
5.1063 |
5.4077 |
2.6037 |
3.1536 |
3.0942 |
2.5360 |
| 1.7773 |
1.7753 |
| H14 |
5.1416 |
4.1324 |
2.8040 |
2.1879 |
1.0957 |
6.0588 |
5.4077 |
5.1063 |
3.1536 |
2.6037 |
2.5360 |
3.0942 |
1.7773 |
| 1.7753 |
| H15 |
5.8716 |
4.5902 |
3.5012 |
2.1896 |
1.0945 |
6.6447 |
6.1235 |
6.1235 |
3.8008 |
3.8008 |
2.5339 |
2.5339 |
1.7753 |
1.7753 |
|
Maximum atom distance is 6.6447Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
111.114 |
|
O2 |
C3 |
C4 |
106.373 |
|
C3 |
C4 |
C5 |
111.615 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
106.008 |
|
O2 |
C1 |
H7 |
111.777 |
|
O2 |
C1 |
H8 |
111.777 |
|
O2 |
C3 |
H9 |
110.881 |
|
O2 |
C3 |
H10 |
110.881 |
|
C3 |
C4 |
H11 |
108.087 |
|
C3 |
C4 |
H12 |
108.087 |
|
C4 |
C3 |
H9 |
110.417 |
|
C4 |
C3 |
H10 |
110.417 |
|
C4 |
C5 |
H13 |
110.522 |
|
C4 |
C5 |
H14 |
110.522 |
|
C4 |
C5 |
H15 |
110.729 |
|
C5 |
C4 |
H11 |
110.568 |
|
C5 |
C4 |
H12 |
110.568 |
|
H6 |
C1 |
H7 |
109.431 |
|
H6 |
C1 |
H8 |
109.431 |
|
H7 |
C1 |
H8 |
108.371 |
|
H9 |
C3 |
H10 |
107.894 |
|
H11 |
C4 |
H12 |
107.782 |
|
H13 |
C5 |
H14 |
108.387 |
|
H13 |
C5 |
H15 |
108.299 |
|
H14 |
C5 |
H15 |
108.299 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.