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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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 |
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Maximum atom distance is 5.7550Å
between atoms H8 and H10.
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.