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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 C4H6O2 (Crotonic Acid)
1A' CS
1910171554
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ INChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N
BLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1211 |
-0.3340 |
0.0000 |
|
1.1569 |
-0.1734 |
0.0000 |
| C2 |
0.0000 |
0.6314 |
0.0000 |
|
-0.2680 |
-0.5717 |
0.0000 |
| C3 |
1.2972 |
0.2659 |
0.0000 |
|
-1.2874 |
0.3098 |
0.0000 |
| C4 |
2.4644 |
1.2282 |
0.0000 |
|
-2.7527 |
-0.0661 |
0.0000 |
| O5 |
-0.6584 |
-1.6681 |
0.0000 |
|
1.3041 |
1.2310 |
0.0000 |
| O6 |
-2.3311 |
-0.0537 |
0.0000 |
|
2.1335 |
-0.9408 |
0.0000 |
| H7 |
-0.3069 |
1.6784 |
0.0000 |
|
-0.4345 |
-1.6500 |
0.0000 |
| H8 |
1.5328 |
-0.8020 |
0.0000 |
|
-1.0475 |
1.3767 |
0.0000 |
| H9 |
2.1265 |
2.2762 |
0.0000 |
|
-2.8915 |
-1.1585 |
0.0000 |
| H10 |
3.1022 |
1.0616 |
0.8878 |
|
-3.2595 |
0.3554 |
0.8878 |
| H11 |
3.1022 |
1.0616 |
-0.8878 |
|
-3.2595 |
0.3554 |
-0.8878 |
| H12 |
-1.4837 |
-2.2507 |
0.0000 |
|
2.2987 |
1.4082 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4794 |
2.4916 |
3.9110 |
1.4121 |
1.2421 |
2.1708 |
2.6949 |
4.1665 |
4.5356 |
4.5356 |
1.9508 |
| C2 |
1.4794 |
|
1.3477 |
2.5356 |
2.3918 |
2.4297 |
1.0911 |
2.0986 |
2.6884 |
3.2553 |
3.2553 |
3.2416 |
| C3 |
2.4916 |
1.3477 |
|
1.5127 |
2.7504 |
3.6424 |
2.1373 |
1.0936 |
2.1746 |
2.1631 |
2.1631 |
3.7506 |
| C4 |
3.9110 |
2.5356 |
1.5127 |
| 4.2591 |
4.9639 |
2.8076 |
2.2337 |
1.1011 |
1.1058 |
1.1058 |
5.2622 |
| O5 |
1.4121 |
2.3918 |
2.7504 |
4.2591 |
| 2.3248 |
3.3649 |
2.3561 |
4.8283 |
4.7308 |
4.7308 |
1.0103 |
| O6 |
1.2421 |
2.4297 |
3.6424 |
4.9639 |
2.3248 |
| 2.6641 |
3.9357 |
5.0298 |
5.6172 |
5.6172 |
2.3548 |
| H7 |
2.1708 |
1.0911 |
2.1373 |
2.8076 |
3.3649 |
2.6641 |
| 3.0882 |
2.5057 |
3.5764 |
3.5764 |
4.1016 |
| H8 |
2.6949 |
2.0986 |
1.0936 |
2.2337 |
2.3561 |
3.9357 |
3.0882 |
| 3.1349 |
2.5931 |
2.5931 |
3.3464 |
| H9 |
4.1665 |
2.6884 |
2.1746 |
1.1011 |
4.8283 |
5.0298 |
2.5057 |
3.1349 |
| 1.7932 |
1.7932 |
5.7902 |
| H10 |
4.5356 |
3.2553 |
2.1631 |
1.1058 |
4.7308 |
5.6172 |
3.5764 |
2.5931 |
1.7932 |
| 1.7756 |
5.7262 |
| H11 |
4.5356 |
3.2553 |
2.1631 |
1.1058 |
4.7308 |
5.6172 |
3.5764 |
2.5931 |
1.7932 |
1.7756 |
| 5.7262 |
| H12 |
1.9508 |
3.2416 |
3.7506 |
5.2622 |
1.0103 |
2.3548 |
4.1016 |
3.3464 |
5.7902 |
5.7262 |
5.7262 |
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Maximum atom distance is 5.7902Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.538 |
|
C2 |
C1 |
O5 |
111.600 |
|
C2 |
C1 |
O6 |
126.229 |
|
C2 |
C3 |
C4 |
124.764 |
|
O5 |
C1 |
O6 |
122.172 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.393 |
|
C1 |
O5 |
H12 |
106.088 |
|
C2 |
C3 |
H8 |
118.173 |
|
C3 |
C2 |
H7 |
122.070 |
|
C3 |
C4 |
H9 |
111.632 |
|
C3 |
C4 |
H10 |
110.436 |
|
C3 |
C4 |
H11 |
110.436 |
|
C4 |
C3 |
H8 |
117.064 |
|
H9 |
C4 |
H10 |
108.689 |
|
H9 |
C4 |
H11 |
108.689 |
|
H10 |
C4 |
H11 |
106.812 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.