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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
M06-2X/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0991 |
-0.3722 |
0.0000 |
|
1.1527 |
-0.1338 |
0.0000 |
| C2 |
0.0000 |
0.6148 |
0.0000 |
|
-0.2630 |
-0.5557 |
0.0000 |
| C3 |
1.2886 |
0.2816 |
0.0000 |
|
-1.2852 |
0.2967 |
0.0000 |
| C4 |
2.4156 |
1.2620 |
0.0000 |
|
-2.7232 |
-0.1073 |
0.0000 |
| O5 |
-0.6756 |
-1.6544 |
0.0000 |
|
1.3183 |
1.2064 |
0.0000 |
| O6 |
-2.2655 |
-0.0837 |
0.0000 |
|
2.0835 |
-0.8934 |
0.0000 |
| H7 |
-0.3312 |
1.6472 |
0.0000 |
|
-0.4053 |
-1.6306 |
0.0000 |
| H8 |
1.5469 |
-0.7742 |
0.0000 |
|
-1.0670 |
1.3615 |
0.0000 |
| H9 |
2.0536 |
2.2903 |
0.0000 |
|
-2.8359 |
-1.1917 |
0.0000 |
| H10 |
3.0501 |
1.1127 |
0.8779 |
|
-3.2330 |
0.2990 |
0.8779 |
| H11 |
3.0501 |
1.1127 |
-0.8779 |
|
-3.2330 |
0.2990 |
-0.8779 |
| H12 |
-1.4714 |
-2.2011 |
0.0000 |
|
2.2716 |
1.3601 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4772 |
2.4755 |
3.8760 |
1.3504 |
1.2015 |
2.1604 |
2.6763 |
4.1265 |
4.4935 |
4.4935 |
1.8665 |
| C2 |
1.4772 |
|
1.3310 |
2.5007 |
2.3677 |
2.3707 |
1.0842 |
2.0790 |
2.6503 |
3.2128 |
3.2128 |
3.1773 |
| C3 |
2.4755 |
1.3310 |
|
1.4938 |
2.7578 |
3.5728 |
2.1187 |
1.0869 |
2.1495 |
2.1365 |
2.1365 |
3.7123 |
| C4 |
3.8760 |
2.5007 |
1.4938 |
| 4.2497 |
4.8706 |
2.7737 |
2.2137 |
1.0902 |
1.0934 |
1.0934 |
5.2060 |
| O5 |
1.3504 |
2.3677 |
2.7578 |
4.2497 |
| 2.2349 |
3.3195 |
2.3904 |
4.7967 |
4.7232 |
4.7232 |
0.9656 |
| O6 |
1.2015 |
2.3707 |
3.5728 |
4.8706 |
2.2349 |
| 2.5957 |
3.8744 |
4.9285 |
5.5188 |
5.5188 |
2.2614 |
| H7 |
2.1604 |
1.0842 |
2.1187 |
2.7737 |
3.3195 |
2.5957 |
| 3.0644 |
2.4700 |
3.5341 |
3.5341 |
4.0137 |
| H8 |
2.6763 |
2.0790 |
1.0869 |
2.2137 |
2.3904 |
3.8744 |
3.0644 |
| 3.1061 |
2.5673 |
2.5673 |
3.3386 |
| H9 |
4.1265 |
2.6503 |
2.1495 |
1.0902 |
4.7967 |
4.9285 |
2.4700 |
3.1061 |
| 1.7749 |
1.7749 |
5.7095 |
| H10 |
4.4935 |
3.2128 |
2.1365 |
1.0934 |
4.7232 |
5.5188 |
3.5341 |
2.5673 |
1.7749 |
| 1.7557 |
5.6742 |
| H11 |
4.4935 |
3.2128 |
2.1365 |
1.0934 |
4.7232 |
5.5188 |
3.5341 |
2.5673 |
1.7749 |
1.7557 |
| 5.6742 |
| H12 |
1.8665 |
3.1773 |
3.7123 |
5.2060 |
0.9656 |
2.2614 |
4.0137 |
3.3386 |
5.7095 |
5.6742 |
5.6742 |
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Maximum atom distance is 5.7095Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.573 |
|
C2 |
C1 |
O5 |
113.646 |
|
C2 |
C1 |
O6 |
124.185 |
|
C2 |
C3 |
C4 |
124.477 |
|
O5 |
C1 |
O6 |
122.169 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.137 |
|
C1 |
O5 |
H12 |
106.210 |
|
C2 |
C3 |
H8 |
118.250 |
|
C3 |
C2 |
H7 |
122.289 |
|
C3 |
C4 |
H9 |
111.628 |
|
C3 |
C4 |
H10 |
110.382 |
|
C3 |
C4 |
H11 |
110.382 |
|
C4 |
C3 |
H8 |
117.273 |
|
H9 |
C4 |
H10 |
108.750 |
|
H9 |
C4 |
H11 |
108.750 |
|
H10 |
C4 |
H11 |
106.807 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.