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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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Geometry for C2H3OC2H5 (Ethene, ethoxy-)
1A C1
1910171554
InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3 INChIKey=FJKIXWOMBXYWOQ-UHFFFAOYSA-N
B3PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4441 |
-0.2945 |
0.0018 |
|
2.4435 |
-0.2995 |
0.0110 |
| H2 |
-2.4940 |
-1.3777 |
0.0080 |
|
2.4911 |
-1.3817 |
0.0603 |
| H3 |
-3.3686 |
0.2692 |
-0.0011 |
|
3.3692 |
0.2616 |
-0.0153 |
| C4 |
-1.2768 |
0.3475 |
-0.0030 |
|
1.2775 |
0.3444 |
-0.0182 |
| H5 |
-1.2192 |
1.4372 |
-0.0092 |
|
1.2222 |
1.4330 |
-0.0677 |
| O6 |
-0.0845 |
-0.3001 |
-0.0020 |
|
0.0838 |
-0.3002 |
0.0099 |
| C7 |
1.0673 |
0.5364 |
0.0044 |
|
-1.0661 |
0.5384 |
-0.0159 |
| H8 |
1.0576 |
1.1791 |
0.8972 |
|
-1.0541 |
1.2162 |
0.8506 |
| H9 |
1.0582 |
1.1918 |
-0.8792 |
|
-1.0566 |
1.1581 |
-0.9249 |
| C10 |
2.2925 |
-0.3515 |
-0.0016 |
|
-2.2933 |
-0.3463 |
0.0148 |
| H11 |
2.3030 |
-0.9983 |
0.8799 |
|
-2.3041 |
-0.9574 |
0.9213 |
| H12 |
2.3040 |
-0.9852 |
-0.8925 |
|
-2.3070 |
-1.0150 |
-0.8502 |
| H13 |
3.2014 |
0.2575 |
0.0035 |
|
-3.2009 |
0.2644 |
-0.0035 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
O6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0844 |
1.0828 |
1.3323 |
2.1211 |
2.3597 |
3.6084 |
3.9033 |
3.9053 |
4.7370 |
4.8787 |
4.8807 |
5.6725 |
| H2 |
1.0844 |
| 1.8648 |
2.1114 |
3.0901 |
2.6395 |
4.0430 |
4.4656 |
4.4730 |
4.8953 |
4.8903 |
4.8975 |
5.9255 |
| H3 |
1.0828 |
1.8648 |
| 2.0934 |
2.4463 |
3.3331 |
4.4439 |
4.6073 |
4.6064 |
5.6951 |
5.8779 |
5.8776 |
6.5701 |
| C4 |
1.3323 |
2.1114 |
2.0934 |
|
1.0912 |
1.3568 |
2.3516 |
2.6365 |
2.6329 |
3.6371 |
3.9250 |
3.9228 |
4.4791 |
| H5 |
2.1211 |
3.0901 |
2.4463 |
1.0912 |
| 2.0750 |
2.4575 |
2.4641 |
2.4502 |
3.9410 |
4.3735 |
4.3658 |
4.5753 |
| O6 |
2.3597 |
2.6395 |
3.3331 |
1.3568 |
2.0750 |
|
1.4235 |
2.0739 |
2.0739 |
2.3776 |
2.6392 |
2.6395 |
3.3329 |
| C7 |
3.6084 |
4.0430 |
4.4439 |
2.3516 |
2.4575 |
1.4235 |
|
1.1001 |
1.1002 |
1.5132 |
2.1561 |
2.1561 |
2.1523 |
| H8 |
3.9033 |
4.4656 |
4.6073 |
2.6365 |
2.4641 |
2.0739 |
1.1001 |
| 1.7764 |
2.1623 |
2.5084 |
3.0725 |
2.4988 |
| H9 |
3.9053 |
4.4730 |
4.6064 |
2.6329 |
2.4502 |
2.0739 |
1.1002 |
1.7764 |
| 2.1623 |
3.0725 |
2.5082 |
2.4991 |
| C10 |
4.7370 |
4.8953 |
5.6951 |
3.6371 |
3.9410 |
2.3776 |
1.5132 |
2.1623 |
2.1623 |
|
1.0934 |
1.0934 |
1.0940 |
| H11 |
4.8787 |
4.8903 |
5.8779 |
3.9250 |
4.3735 |
2.6392 |
2.1561 |
2.5084 |
3.0725 |
1.0934 |
| 1.7725 |
1.7755 |
| H12 |
4.8807 |
4.8975 |
5.8776 |
3.9228 |
4.3658 |
2.6395 |
2.1561 |
3.0725 |
2.5082 |
1.0934 |
1.7725 |
| 1.7755 |
| H13 |
5.6725 |
5.9255 |
6.5701 |
4.4791 |
4.5753 |
3.3329 |
2.1523 |
2.4988 |
2.4991 |
1.0940 |
1.7755 |
1.7755 |
|
Maximum atom distance is 6.5701Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
O6 |
122.680 |
|
C4 |
O6 |
C7 |
115.498 |
|
O6 |
C7 |
C10 |
108.080 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
121.833 |
|
H2 |
C1 |
H3 |
118.736 |
|
H2 |
C1 |
C4 |
121.443 |
|
H3 |
C1 |
C4 |
119.821 |
|
H5 |
C4 |
O6 |
115.487 |
|
O6 |
C7 |
H8 |
109.869 |
|
O6 |
C7 |
H9 |
109.866 |
|
C7 |
C10 |
H11 |
110.589 |
|
C7 |
C10 |
H12 |
110.592 |
|
C7 |
C10 |
H13 |
110.246 |
|
H8 |
C7 |
H9 |
107.677 |
|
H8 |
C7 |
C10 |
110.676 |
|
H9 |
C7 |
C10 |
110.675 |
|
H11 |
C10 |
H12 |
108.302 |
|
H11 |
C10 |
H13 |
108.520 |
|
H12 |
C10 |
H13 |
108.523 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.