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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
MP2=FULL/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1787 |
-0.1457 |
0.0873 |
|
-1.1766 |
-0.1585 |
0.0925 |
| C2 |
-0.2358 |
-0.3514 |
0.5560 |
|
0.2401 |
-0.3257 |
0.5697 |
| C3 |
-1.2494 |
0.2121 |
-0.4468 |
|
1.2467 |
0.2115 |
-0.4544 |
| C4 |
-2.6863 |
-0.0381 |
0.0010 |
|
2.6866 |
-0.0006 |
0.0035 |
| O5 |
1.5115 |
1.1702 |
0.0957 |
|
-1.5277 |
1.1519 |
0.0484 |
| O6 |
1.9382 |
-1.0086 |
-0.2847 |
|
-1.9238 |
-1.0461 |
-0.2451 |
| H7 |
-0.3851 |
-1.4250 |
0.6878 |
|
0.4042 |
-1.3910 |
0.7441 |
| H8 |
-0.3642 |
0.1465 |
1.5225 |
|
0.3607 |
0.2120 |
1.5156 |
| H9 |
-1.0781 |
-0.2553 |
-1.4230 |
|
1.0829 |
-0.2967 |
-1.4113 |
| H10 |
-1.0718 |
1.2845 |
-0.5673 |
|
1.0543 |
1.2757 |
-0.6176 |
| H11 |
-3.4004 |
0.3637 |
-0.7225 |
|
3.3957 |
0.3820 |
-0.7351 |
| H12 |
-2.8789 |
-1.1096 |
0.1075 |
|
2.8939 |
-1.0643 |
0.1528 |
| H13 |
-2.8786 |
0.4375 |
0.9674 |
|
2.8713 |
0.5157 |
0.9504 |
| H14 |
2.4156 |
1.2036 |
-0.2449 |
|
-2.4318 |
1.1591 |
-0.2936 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5042 |
2.5117 |
3.8674 |
1.3574 |
1.2083 |
2.1077 |
2.1274 |
2.7177 |
2.7456 |
4.6779 |
4.1705 |
4.1924 |
1.8604 |
| C2 |
1.5042 |
|
1.5332 |
2.5321 |
2.3622 |
2.4218 |
1.0919 |
1.0947 |
2.1530 |
2.1533 |
3.4873 |
2.7861 |
2.7886 |
3.1763 |
| C3 |
2.5117 |
1.5332 |
|
1.5257 |
2.9723 |
3.4172 |
2.1713 |
2.1601 |
1.0957 |
1.0937 |
2.1739 |
2.1702 |
2.1692 |
3.8020 |
| C4 |
3.8674 |
2.5321 |
1.5257 |
| 4.3692 |
4.7339 |
2.7733 |
2.7823 |
2.1589 |
2.1630 |
1.0931 |
1.0940 |
1.0941 |
5.2565 |
| O5 |
1.3574 |
2.3622 |
2.9723 |
4.3692 |
| 2.2526 |
3.2684 |
2.5695 |
3.3233 |
2.6694 |
5.0445 |
4.9471 |
4.5354 |
0.9667 |
| O6 |
1.2083 |
2.4218 |
3.4172 |
4.7339 |
2.2526 |
| 2.5528 |
3.1467 |
3.3108 |
3.7945 |
5.5296 |
4.8341 |
5.1828 |
2.2635 |
| H7 |
2.1077 |
1.0919 |
2.1713 |
2.7733 |
3.2684 |
2.5528 |
| 1.7795 |
2.5108 |
3.0640 |
3.7790 |
2.5798 |
3.1248 |
3.9526 |
| H8 |
2.1274 |
1.0947 |
2.1601 |
2.7823 |
2.5695 |
3.1467 |
1.7795 |
| 3.0573 |
2.4826 |
3.7823 |
3.1470 |
2.5913 |
3.4595 |
| H9 |
2.7177 |
2.1530 |
1.0957 |
2.1589 |
3.3233 |
3.3108 |
2.5108 |
3.0573 |
| 1.7616 |
2.5034 |
2.5130 |
3.0717 |
3.9651 |
| H10 |
2.7456 |
2.1533 |
1.0937 |
2.1630 |
2.6694 |
3.7945 |
3.0640 |
2.4826 |
1.7616 |
| 2.5089 |
3.0746 |
2.5174 |
3.5031 |
| H11 |
4.6779 |
3.4873 |
2.1739 |
1.0931 |
5.0445 |
5.5296 |
3.7790 |
3.7823 |
2.5034 |
2.5089 |
| 1.7697 |
1.7702 |
5.8957 |
| H12 |
4.1705 |
2.7861 |
2.1702 |
1.0940 |
4.9471 |
4.8341 |
2.5798 |
3.1470 |
2.5130 |
3.0746 |
1.7697 |
| 1.7700 |
5.7885 |
| H13 |
4.1924 |
2.7886 |
2.1692 |
1.0941 |
4.5354 |
5.1828 |
3.1248 |
2.5913 |
3.0717 |
2.5174 |
1.7702 |
1.7700 |
| 5.4850 |
| H14 |
1.8604 |
3.1763 |
3.8020 |
5.2565 |
0.9667 |
2.2635 |
3.9526 |
3.4595 |
3.9651 |
3.5031 |
5.8957 |
5.7885 |
5.4850 |
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Maximum atom distance is 5.8957Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.566 |
|
C2 |
C1 |
O5 |
111.174 |
|
C2 |
C1 |
O6 |
126.116 |
|
C2 |
C3 |
C4 |
111.741 |
|
O5 |
C1 |
O6 |
122.690 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
107.496 |
|
C1 |
C2 |
H8 |
108.861 |
|
C1 |
O5 |
H14 |
105.107 |
|
C2 |
C3 |
H9 |
108.822 |
|
C2 |
C3 |
H10 |
108.971 |
|
C3 |
C2 |
H7 |
110.481 |
|
C3 |
C2 |
H8 |
109.436 |
|
C3 |
C4 |
H11 |
111.149 |
|
C3 |
C4 |
H12 |
110.793 |
|
C3 |
C4 |
H13 |
110.702 |
|
C4 |
C3 |
H9 |
109.798 |
|
C4 |
C3 |
H10 |
110.245 |
|
H7 |
C2 |
H8 |
108.939 |
|
H9 |
C3 |
H10 |
107.140 |
|
H11 |
C4 |
H12 |
108.028 |
|
H11 |
C4 |
H13 |
108.063 |
|
H12 |
C4 |
H13 |
107.984 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.