return to home page 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 CH2CHOCHCH2 (Vinyl ether) 1A C1

1910171554
InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2 INChIKey=QYKIQEUNHZKYBP-UHFFFAOYSA-N

CCSD/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.0411 -0.8308 0.0557   0.0390 -0.8284 -0.0855
C2 1.2868 -0.4894 -0.0120   -1.2883 -0.4855 -0.0125
C3 -0.9233 0.1907 0.3403   0.9257 0.2000 -0.3282
C4 1.8092 0.7436 -0.1497   -1.8078 0.7433 0.1669
C5 -2.1404 0.2403 -0.2223   2.1399 0.2254 0.2422
H6 1.9096 -1.3881 0.0449   -1.9134 -1.3797 -0.1052
H7 -0.5746 0.9087 1.0949   0.5831 0.9459 -1.0583
H8 2.8971 0.8502 -0.1828   -2.8956 0.8520 0.1980
H9 1.1967 1.6443 -0.2506   -1.1933 1.6379 0.3035
H10 -2.8492 1.0139 0.0860   2.8526 1.0075 -0.0341
H11 -2.4445 -0.4936 -0.9753   2.4377 -0.5361 0.9698
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O1 1.3727 1.3794 2.4382 2.3731 2.0288 2.0953 3.3934 2.7842 3.3600 2.6368
C2 1.3727 2.3391 1.3462 3.5104 1.0949 2.5777 2.1016 2.1489 4.4019 3.8536
C3 1.3794 2.3391 2.8307 1.3417 3.2566 1.0985 3.9121 2.6375 2.1098 2.1243
C4 2.4382 1.3462 2.8307 3.9823 2.1429 2.6942 1.0936 1.0939 4.6722 4.5062
C5 2.3731 3.5104 1.3417 3.9823 4.3733 2.1527 5.0745 3.6206 1.0936 1.0945
H6 2.0288 1.0949 3.2566 2.1429 4.3733 3.5425 2.4570 3.1291 5.3309 4.5606
H7 2.0953 2.5777 1.0985 2.6942 2.1527 3.5425 3.6998 2.3428 2.4906 3.1223
H8 3.3934 2.1016 3.9121 1.0936 5.0745 2.4570 3.6998 1.8779 5.7550 5.5647
H9 2.7842 2.1489 2.6375 1.0939 3.6206 3.1291 2.3428 1.8779 4.1086 4.2841
H10 3.3600 4.4019 2.1098 4.6722 1.0936 5.3309 2.4906 5.7550 4.1086 1.8875
H11 2.6368 3.8536 2.1243 4.5062 1.0945 4.5606 3.1223 5.5647 4.2841 1.8875
Maximum atom distance is 5.7550Å between atoms H8 and H10.
picture of Vinyl ether
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 127.460 O1 C3 C5 121.402
C2 O1 C3 116.405
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 110.094 O1 C3 H7 115.003
C2 C4 H8 118.578 C2 C4 H9 123.113
C3 C5 H10 119.729 C3 C5 H11 121.040
C4 C2 H6 122.438 C5 C3 H7 123.499
H8 C4 H9 118.297 H10 C5 H11 119.223

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.