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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 C2H3OC2H5 (Ethene, ethoxy-)
1A C1
1910171554
InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3 INChIKey=FJKIXWOMBXYWOQ-UHFFFAOYSA-N
CISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4213 |
-0.2903 |
0.0749 |
|
2.4207 |
-0.2934 |
0.0813 |
| H2 |
-2.4518 |
-1.3540 |
0.2514 |
|
2.4490 |
-1.3509 |
0.2918 |
| H3 |
-3.3523 |
0.2502 |
0.0285 |
|
3.3528 |
0.2433 |
0.0166 |
| C4 |
-1.2747 |
0.3457 |
-0.0999 |
|
1.2754 |
0.3394 |
-0.1125 |
| H5 |
-1.2269 |
1.4147 |
-0.2767 |
|
1.2298 |
1.4022 |
-0.3234 |
| O6 |
-0.0793 |
-0.2988 |
-0.1097 |
|
0.0785 |
-0.3024 |
-0.1001 |
| C7 |
1.0505 |
0.5206 |
0.1364 |
|
-1.0492 |
0.5271 |
0.1209 |
| H8 |
0.9951 |
0.9349 |
1.1457 |
|
-0.9916 |
0.9735 |
1.1163 |
| H9 |
1.0614 |
1.3557 |
-0.5691 |
|
-1.0590 |
1.3392 |
-0.6110 |
| C10 |
2.2842 |
-0.3357 |
-0.0275 |
|
-2.2850 |
-0.3312 |
-0.0141 |
| H11 |
2.2640 |
-1.1650 |
0.6762 |
|
-2.2658 |
-1.1375 |
0.7158 |
| H12 |
2.3301 |
-0.7414 |
-1.0358 |
|
-2.3331 |
-0.7688 |
-1.0088 |
| H13 |
3.1820 |
0.2537 |
0.1539 |
|
-3.1812 |
0.2658 |
0.1494 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
O6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0786 |
1.0775 |
1.3228 |
2.1112 |
2.3493 |
3.5658 |
3.7842 |
3.9056 |
4.7069 |
4.8040 |
4.9003 |
5.6302 |
| H2 |
1.0786 |
| 1.8531 |
2.0971 |
3.0732 |
2.6216 |
3.9741 |
4.2332 |
4.5120 |
4.8523 |
4.7387 |
4.9899 |
5.8595 |
| H3 |
1.0775 |
1.8531 |
| 2.0837 |
2.4426 |
3.3216 |
4.4124 |
4.5405 |
4.5891 |
5.6672 |
5.8279 |
5.8656 |
6.5354 |
| C4 |
1.3228 |
2.0971 |
2.0837 |
|
1.0845 |
1.3582 |
2.3437 |
2.6553 |
2.5880 |
3.6243 |
3.9252 |
3.8797 |
4.4648 |
| H5 |
2.1112 |
3.0732 |
2.4426 |
1.0845 |
| 2.0691 |
2.4813 |
2.6816 |
2.3077 |
3.9312 |
4.4440 |
4.2281 |
4.5795 |
| O6 |
2.3493 |
2.6216 |
3.3216 |
1.3582 |
2.0691 |
|
1.4172 |
2.0621 |
2.0615 |
2.3652 |
2.6189 |
2.6189 |
3.3182 |
| C7 |
3.5658 |
3.9741 |
4.4124 |
2.3437 |
2.4813 |
1.4172 |
|
1.0924 |
1.0933 |
1.5107 |
2.1459 |
2.1457 |
2.1482 |
| H8 |
3.7842 |
4.2332 |
4.5405 |
2.6553 |
2.6816 |
2.0621 |
1.0924 |
| 1.7669 |
2.1570 |
2.4980 |
3.0579 |
2.4960 |
| H9 |
3.9056 |
4.5120 |
4.5891 |
2.5880 |
2.3077 |
2.0615 |
1.0933 |
1.7669 |
| 2.1564 |
3.0579 |
2.4951 |
2.4968 |
| C10 |
4.7069 |
4.8523 |
5.6672 |
3.6243 |
3.9312 |
2.3652 |
1.5107 |
2.1570 |
2.1564 |
|
1.0877 |
1.0878 |
1.0891 |
| H11 |
4.8040 |
4.7387 |
5.8279 |
3.9252 |
4.4440 |
2.6189 |
2.1459 |
2.4980 |
3.0579 |
1.0877 |
| 1.7648 |
1.7686 |
| H12 |
4.9003 |
4.9899 |
5.8656 |
3.8797 |
4.2281 |
2.6189 |
2.1457 |
3.0579 |
2.4951 |
1.0878 |
1.7648 |
| 1.7695 |
| H13 |
5.6302 |
5.8595 |
6.5354 |
4.4648 |
4.5795 |
3.3182 |
2.1482 |
2.4960 |
2.4968 |
1.0891 |
1.7686 |
1.7695 |
|
Maximum atom distance is 6.5354Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
O6 |
122.391 |
|
C4 |
O6 |
C7 |
115.216 |
|
O6 |
C7 |
C10 |
107.724 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
122.253 |
|
H2 |
C1 |
H3 |
118.512 |
|
H2 |
C1 |
C4 |
121.352 |
|
H3 |
C1 |
C4 |
120.131 |
|
H5 |
C4 |
O6 |
115.329 |
|
O6 |
C7 |
H8 |
109.835 |
|
O6 |
C7 |
H9 |
109.728 |
|
C7 |
C10 |
H11 |
110.288 |
|
C7 |
C10 |
H12 |
110.265 |
|
C7 |
C10 |
H13 |
110.382 |
|
H8 |
C7 |
H9 |
107.876 |
|
H8 |
C7 |
C10 |
110.893 |
|
H9 |
C7 |
C10 |
110.786 |
|
H11 |
C10 |
H12 |
108.431 |
|
H11 |
C10 |
H13 |
108.672 |
|
H12 |
C10 |
H13 |
108.750 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.