|
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 C4H10O2 (1,1-Dimethoxyethane)
1A' CS
1910171554
InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 INChIKey=SPEUIVXLLWOEMJ-UHFFFAOYSA-N
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.4951 |
-0.5056 |
1.1243 |
|
0.9245 |
-0.8154 |
-0.4951 |
| O2 |
-0.4951 |
-0.5056 |
-1.1243 |
|
-1.2235 |
-0.1506 |
-0.4951 |
| C3 |
-0.4951 |
0.2982 |
2.3024 |
|
2.2876 |
-0.3959 |
-0.4951 |
| C4 |
-0.4951 |
0.2982 |
-2.3024 |
|
-2.1113 |
0.9657 |
-0.4951 |
| C5 |
0.1165 |
0.1126 |
0.0000 |
|
0.0333 |
0.1076 |
0.1165 |
| C6 |
1.6393 |
-0.1115 |
0.0000 |
|
-0.0330 |
-0.1065 |
1.6393 |
| H7 |
0.5218 |
0.4919 |
2.6815 |
|
2.7070 |
-0.3229 |
0.5218 |
| H8 |
0.5218 |
0.4919 |
-2.6815 |
|
-2.4161 |
1.2628 |
0.5218 |
| H9 |
-1.0500 |
-0.2603 |
3.0629 |
|
2.8489 |
-1.1543 |
-1.0500 |
| H10 |
-1.0500 |
-0.2603 |
-3.0629 |
|
-3.0029 |
0.6569 |
-1.0500 |
| H11 |
-0.9977 |
1.2655 |
2.1309 |
|
2.4099 |
0.5789 |
-0.9977 |
| H12 |
-0.9977 |
1.2655 |
-2.1309 |
|
-1.6615 |
1.8390 |
-0.9977 |
| H13 |
-0.1216 |
1.1970 |
0.0000 |
|
0.3539 |
1.1434 |
-0.1216 |
| H14 |
1.8398 |
-1.1886 |
0.0000 |
|
-0.3515 |
-1.1355 |
1.8398 |
| H15 |
2.1058 |
0.3372 |
-0.8865 |
|
-0.7471 |
0.5843 |
2.1058 |
| H16 |
2.1058 |
0.3372 |
0.8865 |
|
0.9465 |
0.0600 |
2.1058 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.2486 |
1.4262 |
3.5197 |
1.4214 |
2.4444 |
2.1104 |
4.0636 |
2.0313 |
4.2309 |
2.0983 |
3.7398 |
2.0742 |
2.6800 |
3.3939 |
2.7444 |
| O2 |
2.2486 |
| 3.5197 |
1.4262 |
1.4214 |
2.4444 |
4.0636 |
2.1104 |
4.2309 |
2.0313 |
3.7398 |
2.0983 |
2.0742 |
2.6800 |
2.7444 |
3.3939 |
| C3 |
1.4262 |
3.5197 |
| 4.6048 |
2.3895 |
3.1662 |
1.1024 |
5.0902 |
1.0946 |
5.4227 |
1.1035 |
4.5654 |
2.4997 |
3.6005 |
4.1152 |
2.9616 |
| C4 |
3.5197 |
1.4262 |
4.6048 |
| 2.3895 |
3.1662 |
5.0902 |
1.1024 |
5.4227 |
1.0946 |
4.5654 |
1.1035 |
2.4997 |
3.6005 |
2.9616 |
4.1152 |
| C5 |
1.4214 |
1.4214 |
2.3895 |
2.3895 |
|
1.5392 |
2.7383 |
2.7383 |
3.2986 |
3.2986 |
2.6668 |
2.6668 |
1.1102 |
2.1594 |
2.1894 |
2.1894 |
| C6 |
2.4444 |
2.4444 |
3.1662 |
3.1662 |
1.5392 |
| 2.9670 |
2.9670 |
4.0787 |
4.0787 |
3.6594 |
3.6594 |
2.1939 |
1.0956 |
1.0976 |
1.0976 |
| H7 |
2.1104 |
4.0636 |
1.1024 |
5.0902 |
2.7383 |
2.9670 |
| 5.3629 |
1.7838 |
6.0028 |
1.7918 |
5.1055 |
2.8463 |
3.4280 |
3.9068 |
2.3990 |
| H8 |
4.0636 |
2.1104 |
5.0902 |
1.1024 |
2.7383 |
2.9670 |
5.3629 |
| 6.0028 |
1.7838 |
5.1055 |
1.7918 |
2.8463 |
3.4280 |
2.3990 |
3.9068 |
| H9 |
2.0313 |
4.2309 |
1.0946 |
5.4227 |
3.2986 |
4.0787 |
1.7838 |
6.0028 |
| 6.1257 |
1.7887 |
5.4136 |
3.5166 |
4.3120 |
5.0905 |
3.8798 |
| H10 |
4.2309 |
2.0313 |
5.4227 |
1.0946 |
3.2986 |
4.0787 |
6.0028 |
1.7838 |
6.1257 |
| 5.4136 |
1.7887 |
3.5166 |
4.3120 |
3.8798 |
5.0905 |
| H11 |
2.0983 |
3.7398 |
1.1035 |
4.5654 |
2.6668 |
3.6594 |
1.7918 |
5.1055 |
1.7887 |
5.4136 |
| 4.2619 |
2.3050 |
4.3145 |
4.4270 |
3.4702 |
| H12 |
3.7398 |
2.0983 |
4.5654 |
1.1035 |
2.6668 |
3.6594 |
5.1055 |
1.7918 |
5.4136 |
1.7887 |
4.2619 |
| 2.3050 |
4.3145 |
3.4702 |
4.4270 |
| H13 |
2.0742 |
2.0742 |
2.4997 |
2.4997 |
1.1102 |
2.1939 |
2.8463 |
2.8463 |
3.5166 |
3.5166 |
2.3050 |
2.3050 |
| 3.0884 |
2.5469 |
2.5469 |
| H14 |
2.6800 |
2.6800 |
3.6005 |
3.6005 |
2.1594 |
1.0956 |
3.4280 |
3.4280 |
4.3120 |
4.3120 |
4.3145 |
4.3145 |
3.0884 |
| 1.7846 |
1.7846 |
| H15 |
3.3939 |
2.7444 |
4.1152 |
2.9616 |
2.1894 |
1.0976 |
3.9068 |
2.3990 |
5.0905 |
3.8798 |
4.4270 |
3.4702 |
2.5469 |
1.7846 |
| 1.7729 |
| H16 |
2.7444 |
3.3939 |
2.9616 |
4.1152 |
2.1894 |
1.0976 |
2.3990 |
3.9068 |
3.8798 |
5.0905 |
3.4702 |
4.4270 |
2.5469 |
1.7846 |
1.7729 |
|
Maximum atom distance is 6.1257Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
O2 |
104.559 |
|
O1 |
C5 |
C6 |
111.248 |
|
O2 |
C5 |
C6 |
111.248 |
|
C3 |
O1 |
C5 |
114.096 |
|
C4 |
O2 |
C5 |
114.096 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
112.522 |
|
O1 |
C3 |
H9 |
106.634 |
|
O1 |
C3 |
H11 |
111.451 |
|
O1 |
C5 |
H13 |
109.421 |
|
O2 |
C4 |
H8 |
112.522 |
|
O2 |
C4 |
H10 |
106.634 |
|
O2 |
C4 |
H12 |
111.451 |
|
O2 |
C5 |
H13 |
109.421 |
|
C5 |
C6 |
H14 |
108.912 |
|
C5 |
C6 |
H15 |
111.160 |
|
C5 |
C6 |
H16 |
111.160 |
|
C6 |
C5 |
H13 |
110.757 |
|
H7 |
C3 |
H9 |
108.567 |
|
H7 |
C3 |
H11 |
108.638 |
|
H8 |
C4 |
H10 |
108.567 |
|
H8 |
C4 |
H12 |
108.638 |
|
H9 |
C3 |
H11 |
108.925 |
|
H10 |
C4 |
H12 |
108.925 |
|
H14 |
C6 |
H15 |
108.913 |
|
H14 |
C6 |
H16 |
108.913 |
|
H15 |
C6 |
H16 |
107.729 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.