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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.
picture of 1,1-Dimethoxyethane
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.