|
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
MP2=FULL/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.0390 |
-0.8302 |
0.0561 |
|
0.0371 |
-0.8279 |
-0.0846 |
| C2 |
1.2895 |
-0.4880 |
-0.0151 |
|
-1.2909 |
-0.4844 |
-0.0085 |
| C3 |
-0.9226 |
0.1892 |
0.3472 |
|
0.9250 |
0.1984 |
-0.3356 |
| C4 |
1.7912 |
0.7468 |
-0.1482 |
|
-1.7899 |
0.7465 |
0.1646 |
| C5 |
-2.1256 |
0.2390 |
-0.2271 |
|
2.1250 |
0.2248 |
0.2464 |
| H6 |
1.9047 |
-1.3743 |
0.0345 |
|
-1.9082 |
-1.3667 |
-0.0921 |
| H7 |
-0.5804 |
0.8835 |
1.1061 |
|
0.5887 |
0.9196 |
-1.0717 |
| H8 |
2.8618 |
0.8649 |
-0.1847 |
|
-2.8604 |
0.8663 |
0.1996 |
| H9 |
1.1745 |
1.6258 |
-0.2427 |
|
-1.1713 |
1.6199 |
0.2927 |
| H10 |
-2.8309 |
0.9931 |
0.0823 |
|
2.8340 |
0.9871 |
-0.0330 |
| H11 |
-2.4120 |
-0.4736 |
-0.9846 |
|
2.4054 |
-0.5145 |
0.9802 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3738 |
1.3801 |
2.4245 |
2.3616 |
2.0186 |
2.0814 |
3.3684 |
2.7557 |
3.3346 |
2.6155 |
| C2 |
1.3738 |
| 2.3417 |
1.3394 |
3.4981 |
1.0800 |
2.5758 |
2.0811 |
2.1291 |
4.3796 |
3.8264 |
| C3 |
1.3801 |
2.3417 |
| 2.8144 |
1.3340 |
3.2459 |
1.0840 |
3.8809 |
2.6096 |
2.0876 |
2.1050 |
| C4 |
2.4245 |
1.3394 |
2.8144 |
| 3.9504 |
2.1320 |
2.6862 |
1.0778 |
1.0779 |
4.6344 |
4.4559 |
| C5 |
2.3616 |
3.4981 |
1.3340 |
3.9504 |
| 4.3491 |
2.1402 |
5.0267 |
3.5797 |
1.0779 |
1.0787 |
| H6 |
2.0186 |
1.0800 |
3.2459 |
2.1320 |
4.3491 |
| 3.5244 |
2.4451 |
3.1002 |
5.2946 |
4.5258 |
| H7 |
2.0814 |
2.5758 |
1.0840 |
2.6862 |
2.1402 |
3.5244 |
| 3.6763 |
2.3345 |
2.4749 |
3.0931 |
| H8 |
3.3684 |
2.0811 |
3.8809 |
1.0778 |
5.0267 |
2.4451 |
3.6763 |
| 1.8519 |
5.7004 |
5.4995 |
| H9 |
2.7557 |
2.1291 |
2.6096 |
1.0779 |
3.5797 |
3.1002 |
2.3345 |
1.8519 |
| 4.0681 |
4.2215 |
| H10 |
3.3346 |
4.3796 |
2.0876 |
4.6344 |
1.0779 |
5.2946 |
2.4749 |
5.7004 |
4.0681 |
| 1.8614 |
| H11 |
2.6155 |
3.8264 |
2.1050 |
4.4559 |
1.0787 |
4.5258 |
3.0931 |
5.4995 |
4.2215 |
1.8614 |
|
Maximum atom distance is 5.7004Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
126.654 |
|
O1 |
C3 |
C5 |
120.939 |
|
C2 |
O1 |
C3 |
116.493 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
110.119 |
|
O1 |
C3 |
H7 |
114.750 |
|
C2 |
C4 |
H8 |
118.449 |
|
C2 |
C4 |
H9 |
123.109 |
|
C3 |
C5 |
H10 |
119.513 |
|
C3 |
C5 |
H11 |
121.136 |
|
C4 |
C2 |
H6 |
123.219 |
|
C5 |
C3 |
H7 |
124.207 |
|
H8 |
C4 |
H9 |
118.427 |
|
H10 |
C5 |
H11 |
119.342 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.