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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0986 |
-0.3746 |
0.0000 |
|
1.1539 |
-0.1256 |
0.0000 |
| C2 |
0.0000 |
0.6057 |
0.0000 |
|
-0.2563 |
-0.5488 |
0.0000 |
| C3 |
1.3002 |
0.2853 |
0.0000 |
|
-1.2988 |
0.2918 |
0.0000 |
| C4 |
2.4208 |
1.2707 |
0.0000 |
|
-2.7310 |
-0.1267 |
0.0000 |
| O5 |
-0.6819 |
-1.6654 |
0.0000 |
|
1.3226 |
1.2203 |
0.0000 |
| O6 |
-2.2762 |
-0.0788 |
0.0000 |
|
2.0956 |
-0.8919 |
0.0000 |
| H7 |
-0.3329 |
1.6405 |
0.0000 |
|
-0.3927 |
-1.6272 |
0.0000 |
| H8 |
1.5740 |
-0.7691 |
0.0000 |
|
-1.1006 |
1.3630 |
0.0000 |
| H9 |
2.0599 |
2.3036 |
0.0000 |
|
-2.8412 |
-1.2153 |
0.0000 |
| H10 |
3.0628 |
1.1270 |
0.8791 |
|
-3.2519 |
0.2752 |
0.8791 |
| H11 |
3.0628 |
1.1270 |
-0.8791 |
|
-3.2519 |
0.2752 |
-0.8791 |
| H12 |
-1.4966 |
-2.1973 |
0.0000 |
|
2.2859 |
1.3574 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4724 |
2.4879 |
3.8849 |
1.3564 |
1.2141 |
2.1556 |
2.7016 |
4.1411 |
4.5105 |
4.5105 |
1.8657 |
| C2 |
1.4724 |
|
1.3391 |
2.5104 |
2.3712 |
2.3769 |
1.0870 |
2.0899 |
2.6694 |
3.2288 |
3.2288 |
3.1775 |
| C3 |
2.4879 |
1.3391 |
|
1.4922 |
2.7810 |
3.5949 |
2.1222 |
1.0893 |
2.1565 |
2.1419 |
2.1419 |
3.7397 |
| C4 |
3.8849 |
2.5104 |
1.4922 |
| 4.2716 |
4.8869 |
2.7784 |
2.2085 |
1.0941 |
1.0981 |
1.0981 |
5.2319 |
| O5 |
1.3564 |
2.3712 |
2.7810 |
4.2716 |
| 2.2492 |
3.3242 |
2.4274 |
4.8239 |
4.7531 |
4.7531 |
0.9730 |
| O6 |
1.2141 |
2.3769 |
3.5949 |
4.8869 |
2.2492 |
| 2.5947 |
3.9116 |
4.9474 |
5.5435 |
5.5435 |
2.2574 |
| H7 |
2.1556 |
1.0870 |
2.1222 |
2.7784 |
3.3242 |
2.5947 |
| 3.0728 |
2.4830 |
3.5450 |
3.5450 |
4.0103 |
| H8 |
2.7016 |
2.0899 |
1.0893 |
2.2085 |
2.4274 |
3.9116 |
3.0728 |
| 3.1108 |
2.5659 |
2.5659 |
3.3865 |
| H9 |
4.1411 |
2.6694 |
2.1565 |
1.0941 |
4.8239 |
4.9474 |
2.4830 |
3.1108 |
| 1.7785 |
1.7785 |
5.7364 |
| H10 |
4.5105 |
3.2288 |
2.1419 |
1.0981 |
4.7531 |
5.5435 |
3.5450 |
2.5659 |
1.7785 |
| 1.7583 |
5.7106 |
| H11 |
4.5105 |
3.2288 |
2.1419 |
1.0981 |
4.7531 |
5.5435 |
3.5450 |
2.5659 |
1.7785 |
1.7583 |
| 5.7106 |
| H12 |
1.8657 |
3.1775 |
3.7397 |
5.2319 |
0.9730 |
2.2574 |
4.0103 |
3.3865 |
5.7364 |
5.7106 |
5.7106 |
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Maximum atom distance is 5.7364Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.415 |
|
C2 |
C1 |
O5 |
113.850 |
|
C2 |
C1 |
O6 |
124.160 |
|
C2 |
C3 |
C4 |
124.828 |
|
O5 |
C1 |
O6 |
121.991 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.909 |
|
C1 |
O5 |
H12 |
105.248 |
|
C2 |
C3 |
H8 |
118.401 |
|
C3 |
C2 |
H7 |
121.677 |
|
C3 |
C4 |
H9 |
112.070 |
|
C3 |
C4 |
H10 |
110.648 |
|
C3 |
C4 |
H11 |
110.648 |
|
C4 |
C3 |
H8 |
116.771 |
|
H9 |
C4 |
H10 |
108.445 |
|
H9 |
C4 |
H11 |
108.445 |
|
H10 |
C4 |
H11 |
106.383 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.