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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 C4H8O2 (Butanoic acid)
1A C1
1910171554
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) INChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N
B97D3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1805 |
-0.1378 |
0.1082 |
|
-1.1785 |
-0.1497 |
0.1136 |
| C2 |
-0.2414 |
-0.2031 |
0.6261 |
|
0.2438 |
-0.1741 |
0.6339 |
| C3 |
-1.2626 |
0.1026 |
-0.4941 |
|
1.2614 |
0.0999 |
-0.4977 |
| C4 |
-2.7089 |
0.0019 |
0.0048 |
|
2.7086 |
0.0397 |
0.0051 |
| O5 |
1.6194 |
1.1578 |
0.0170 |
|
-1.6353 |
1.1350 |
-0.0304 |
| O6 |
1.8636 |
-1.0851 |
-0.2367 |
|
-1.8482 |
-1.1196 |
-0.1926 |
| H7 |
-0.4051 |
-1.2147 |
1.0197 |
|
0.4212 |
-1.1665 |
1.0684 |
| H8 |
-0.3687 |
0.5194 |
1.4456 |
|
0.3605 |
0.5829 |
1.4233 |
| H9 |
-1.1008 |
-0.6032 |
-1.3239 |
|
1.1100 |
-0.6413 |
-1.2981 |
| H10 |
-1.0680 |
1.1109 |
-0.8897 |
|
1.0531 |
1.0884 |
-0.9341 |
| H11 |
-3.4210 |
0.2206 |
-0.8041 |
|
3.4181 |
0.2351 |
-0.8120 |
| H12 |
-2.9282 |
-1.0078 |
0.3838 |
|
2.9417 |
-0.9506 |
0.4249 |
| H13 |
-2.8965 |
0.7151 |
0.8220 |
|
2.8857 |
0.7881 |
0.7925 |
| H14 |
2.5195 |
1.0971 |
-0.3660 |
|
-2.5342 |
1.0462 |
-0.4107 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5147 |
2.5276 |
3.8933 |
1.3710 |
1.2178 |
2.1224 |
2.1495 |
2.7334 |
2.7587 |
4.7047 |
4.2088 |
4.2259 |
1.8823 |
| C2 |
1.5147 |
|
1.5463 |
2.5527 |
2.3846 |
2.4400 |
1.0977 |
1.0999 |
2.1682 |
2.1697 |
3.5121 |
2.8151 |
2.8162 |
3.2090 |
| C3 |
2.5276 |
1.5463 |
|
1.5333 |
3.1114 |
3.3541 |
2.1822 |
2.1760 |
1.1013 |
1.1005 |
2.1837 |
2.1859 |
2.1856 |
3.9128 |
| C4 |
3.8933 |
2.5527 |
1.5333 |
| 4.4800 |
4.7061 |
2.7961 |
2.7965 |
2.1720 |
2.1732 |
1.0996 |
1.1006 |
1.1007 |
5.3547 |
| O5 |
1.3710 |
2.3846 |
3.1114 |
4.4800 |
| 2.2704 |
3.2761 |
2.5300 |
3.5070 |
2.8366 |
5.1921 |
5.0503 |
4.6084 |
0.9801 |
| O6 |
1.2178 |
2.4400 |
3.3541 |
4.7061 |
2.2704 |
| 2.5965 |
3.2230 |
3.1940 |
3.7206 |
5.4729 |
4.8324 |
5.1980 |
2.2823 |
| H7 |
2.1224 |
1.0977 |
2.1822 |
2.7961 |
3.2761 |
2.5965 |
| 1.7861 |
2.5200 |
3.0812 |
3.8055 |
2.6103 |
3.1576 |
3.9772 |
| H8 |
2.1495 |
1.0999 |
2.1760 |
2.7965 |
2.5300 |
3.2230 |
1.7861 |
| 3.0767 |
2.5085 |
3.8035 |
3.1640 |
2.6109 |
3.4579 |
| H9 |
2.7334 |
2.1682 |
1.1013 |
2.1720 |
3.5070 |
3.1940 |
2.5200 |
3.0767 |
| 1.7685 |
2.5163 |
2.5336 |
3.0930 |
4.1128 |
| H10 |
2.7587 |
2.1697 |
1.1005 |
2.1732 |
2.8366 |
3.7206 |
3.0812 |
2.5085 |
1.7685 |
| 2.5173 |
3.0938 |
2.5357 |
3.6255 |
| H11 |
4.7047 |
3.5121 |
2.1837 |
1.0996 |
5.1921 |
5.4729 |
3.8055 |
3.8035 |
2.5163 |
2.5173 |
| 1.7785 |
1.7787 |
6.0207 |
| H12 |
4.2088 |
2.8151 |
2.1859 |
1.1006 |
5.0503 |
4.8324 |
2.6103 |
3.1640 |
2.5336 |
3.0938 |
1.7785 |
| 1.7780 |
5.8882 |
| H13 |
4.2259 |
2.8162 |
2.1856 |
1.1007 |
4.6084 |
5.1980 |
3.1576 |
2.6109 |
3.0930 |
2.5357 |
1.7787 |
1.7780 |
| 5.5579 |
| H14 |
1.8823 |
3.2090 |
3.9128 |
5.3547 |
0.9801 |
2.2823 |
3.9772 |
3.4579 |
4.1128 |
3.6255 |
6.0207 |
5.8882 |
5.5579 |
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Maximum atom distance is 6.0207Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.326 |
|
C2 |
C1 |
O5 |
111.350 |
|
C2 |
C1 |
O6 |
126.147 |
|
C2 |
C3 |
C4 |
111.978 |
|
O5 |
C1 |
O6 |
122.460 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
107.594 |
|
C1 |
C2 |
H8 |
109.574 |
|
C1 |
O5 |
H14 |
105.158 |
|
C2 |
C3 |
H9 |
108.792 |
|
C2 |
C3 |
H10 |
108.954 |
|
C3 |
C2 |
H7 |
110.090 |
|
C3 |
C2 |
H8 |
109.477 |
|
C3 |
C4 |
H11 |
111.003 |
|
C3 |
C4 |
H12 |
111.115 |
|
C3 |
C4 |
H13 |
111.085 |
|
C4 |
C3 |
H9 |
109.975 |
|
C4 |
C3 |
H10 |
110.119 |
|
H7 |
C2 |
H8 |
108.726 |
|
H9 |
C3 |
H10 |
106.876 |
|
H11 |
C4 |
H12 |
107.863 |
|
H11 |
C4 |
H13 |
107.876 |
|
H12 |
C4 |
H13 |
107.748 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.