|
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
B97D3/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.0461 |
-0.7945 |
0.0485 |
|
0.0449 |
-0.7925 |
-0.0752 |
| C2 |
1.2921 |
-0.4948 |
0.0071 |
|
-1.2929 |
-0.4916 |
-0.0302 |
| C3 |
-0.9335 |
0.2279 |
0.2984 |
|
0.9354 |
0.2360 |
-0.2859 |
| C4 |
1.8476 |
0.7086 |
-0.1492 |
|
-1.8470 |
0.7069 |
0.1641 |
| C5 |
-2.1689 |
0.2141 |
-0.1950 |
|
2.1683 |
0.2030 |
0.2128 |
| H6 |
1.8744 |
-1.4060 |
0.1039 |
|
-1.8765 |
-1.3978 |
-0.1608 |
| H7 |
-0.5549 |
1.0011 |
0.9650 |
|
0.5616 |
1.0321 |
-0.9278 |
| H8 |
2.9279 |
0.7897 |
-0.1540 |
|
-2.9271 |
0.7900 |
0.1663 |
| H9 |
1.2689 |
1.6136 |
-0.2930 |
|
-1.2674 |
1.6054 |
0.3413 |
| H10 |
-2.8680 |
0.9916 |
0.0886 |
|
2.8703 |
0.9882 |
-0.0409 |
| H11 |
-2.5031 |
-0.5694 |
-0.8664 |
|
2.4977 |
-0.6035 |
0.8590 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3720 |
1.3767 |
2.4259 |
2.3628 |
2.0163 |
2.0792 |
3.3757 |
2.7650 |
3.3399 |
2.6315 |
| C2 |
1.3720 |
| 2.3580 |
1.3346 |
3.5386 |
1.0857 |
2.5625 |
2.0861 |
2.1298 |
4.4184 |
3.8951 |
| C3 |
1.3767 |
2.3580 |
| 2.8576 |
1.3303 |
3.2545 |
1.0888 |
3.9282 |
2.6684 |
2.0903 |
2.1110 |
| C4 |
2.4259 |
1.3346 |
2.8576 |
| 4.0471 |
2.1299 |
2.6644 |
1.0834 |
1.0838 |
4.7301 |
4.5909 |
| C5 |
2.3628 |
3.5386 |
1.3303 |
4.0471 |
| 4.3660 |
2.1377 |
5.1293 |
3.7131 |
1.0834 |
1.0846 |
| H6 |
2.0163 |
1.0857 |
3.2545 |
2.1299 |
4.3660 |
| 3.5266 |
2.4490 |
3.1052 |
5.3140 |
4.5611 |
| H7 |
2.0792 |
2.5625 |
1.0888 |
2.6644 |
2.1377 |
3.5266 |
| 3.6643 |
2.2988 |
2.4736 |
3.1009 |
| H8 |
3.3757 |
2.0861 |
3.9282 |
1.0834 |
5.1293 |
2.4490 |
3.6643 |
| 1.8575 |
5.8045 |
5.6436 |
| H9 |
2.7650 |
2.1298 |
2.6684 |
1.0838 |
3.7131 |
3.1052 |
2.2988 |
1.8575 |
| 4.2009 |
4.3957 |
| H10 |
3.3399 |
4.4184 |
2.0903 |
4.7301 |
1.0834 |
5.3140 |
2.4736 |
5.8045 |
4.2009 |
| 1.8660 |
| H11 |
2.6315 |
3.8951 |
2.1110 |
4.5909 |
1.0846 |
4.5611 |
3.1009 |
5.6436 |
4.3957 |
1.8660 |
|
Maximum atom distance is 5.8045Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
127.229 |
|
O1 |
C3 |
C5 |
122.067 |
|
C2 |
O1 |
C3 |
118.478 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
110.085 |
|
O1 |
C3 |
H7 |
114.316 |
|
C2 |
C4 |
H8 |
119.109 |
|
C2 |
C4 |
H9 |
123.151 |
|
C3 |
C5 |
H10 |
119.906 |
|
C3 |
C5 |
H11 |
121.606 |
|
C4 |
C2 |
H6 |
122.682 |
|
C5 |
C3 |
H7 |
123.532 |
|
H8 |
C4 |
H9 |
117.732 |
|
H10 |
C5 |
H11 |
118.476 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.