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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
LSDA/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2069 |
-0.1589 |
0.0605 |
|
-1.2042 |
-0.1773 |
0.0636 |
| C2 |
-0.2457 |
-0.5623 |
0.4006 |
|
0.2544 |
-0.5471 |
0.4159 |
| C3 |
-1.2745 |
0.2626 |
-0.4001 |
|
1.2705 |
0.2728 |
-0.4058 |
| C4 |
-2.7143 |
-0.0618 |
0.0242 |
|
2.7149 |
-0.0160 |
0.0285 |
| O5 |
1.3355 |
1.2477 |
0.1607 |
|
-1.3563 |
1.2292 |
0.1256 |
| O6 |
2.1698 |
-0.8924 |
-0.2588 |
|
-2.1543 |
-0.9350 |
-0.2367 |
| H7 |
-0.3626 |
-1.6401 |
0.1957 |
|
0.3895 |
-1.6280 |
0.2404 |
| H8 |
-0.4132 |
-0.4026 |
1.4820 |
|
0.4177 |
-0.3555 |
1.4928 |
| H9 |
-1.1471 |
0.0587 |
-1.4775 |
|
1.1481 |
0.0378 |
-1.4774 |
| H10 |
-1.0593 |
1.3335 |
-0.2388 |
|
1.0373 |
1.3440 |
-0.2737 |
| H11 |
-3.4341 |
0.5359 |
-0.5550 |
|
3.4255 |
0.5778 |
-0.5659 |
| H12 |
-2.9355 |
-1.1273 |
-0.1412 |
|
2.9540 |
-1.0817 |
-0.1077 |
| H13 |
-2.8597 |
0.1580 |
1.0927 |
|
2.8551 |
0.2351 |
1.0908 |
| H14 |
2.3343 |
1.3639 |
-0.0846 |
|
-2.3565 |
1.3221 |
-0.1237 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5454 |
2.5587 |
3.9226 |
1.4161 |
1.2518 |
2.1623 |
2.1690 |
2.8203 |
2.7299 |
4.7329 |
4.2588 |
4.2075 |
1.9003 |
| C2 |
1.5454 |
|
1.5427 |
2.5468 |
2.4154 |
2.5255 |
1.1033 |
1.1059 |
2.1738 |
2.1598 |
3.5051 |
2.8014 |
2.7984 |
3.2560 |
| C3 |
2.5587 |
1.5427 |
|
1.5357 |
2.8455 |
3.6354 |
2.1924 |
2.1741 |
1.1039 |
1.1042 |
2.1824 |
2.1812 |
2.1800 |
3.7862 |
| C4 |
3.9226 |
2.5468 |
1.5357 |
| 4.2585 |
4.9622 |
2.8374 |
2.7453 |
2.1738 |
2.1807 |
1.1004 |
1.1006 |
1.1006 |
5.2471 |
| O5 |
1.4161 |
2.4154 |
2.8455 |
4.2585 |
| 2.3350 |
3.3503 |
2.7436 |
3.2033 |
2.4294 |
4.8753 |
4.8962 |
4.4335 |
1.0350 |
| O6 |
1.2518 |
2.5255 |
3.6354 |
4.9622 |
2.3350 |
| 2.6793 |
3.1531 |
3.6594 |
3.9220 |
5.7906 |
5.1120 |
5.3128 |
2.2690 |
| H7 |
2.1623 |
1.1033 |
2.1924 |
2.8374 |
3.3503 |
2.6793 |
| 1.7856 |
2.5102 |
3.0849 |
3.8384 |
2.6450 |
3.2052 |
4.0467 |
| H8 |
2.1690 |
1.1059 |
2.1741 |
2.7453 |
2.7436 |
3.1531 |
1.7856 |
| 3.0838 |
2.5284 |
3.7625 |
3.0857 |
2.5400 |
3.6226 |
| H9 |
2.8203 |
2.1738 |
1.1039 |
2.1738 |
3.2033 |
3.6594 |
2.5102 |
3.0838 |
| 1.7797 |
2.5118 |
2.5279 |
3.0901 |
3.9703 |
| H10 |
2.7299 |
2.1598 |
1.1042 |
2.1807 |
2.4294 |
3.9220 |
3.0849 |
2.5284 |
1.7797 |
| 2.5251 |
3.0960 |
2.5291 |
3.3972 |
| H11 |
4.7329 |
3.5051 |
2.1824 |
1.1004 |
4.8753 |
5.7906 |
3.8384 |
3.7625 |
2.5118 |
2.5251 |
| 1.7850 |
1.7854 |
5.8465 |
| H12 |
4.2588 |
2.8014 |
2.1812 |
1.1006 |
4.8962 |
5.1120 |
2.6450 |
3.0857 |
2.5279 |
3.0960 |
1.7850 |
| 1.7833 |
5.8292 |
| H13 |
4.2075 |
2.7984 |
2.1800 |
1.1006 |
4.4335 |
5.3128 |
3.2052 |
2.5400 |
3.0901 |
2.5291 |
1.7854 |
1.7833 |
| 5.4605 |
| H14 |
1.9003 |
3.2560 |
3.7862 |
5.2471 |
1.0350 |
2.2690 |
4.0467 |
3.6226 |
3.9703 |
3.3972 |
5.8465 |
5.8292 |
5.4605 |
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Maximum atom distance is 5.8465Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.904 |
|
C2 |
C1 |
O5 |
109.213 |
|
C2 |
C1 |
O6 |
128.767 |
|
C2 |
C3 |
C4 |
111.650 |
|
O5 |
C1 |
O6 |
122.019 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.285 |
|
C1 |
C2 |
H8 |
108.655 |
|
C1 |
O5 |
H14 |
100.509 |
|
C2 |
C3 |
H9 |
109.321 |
|
C2 |
C3 |
H10 |
108.229 |
|
C3 |
C2 |
H7 |
110.812 |
|
C3 |
C2 |
H8 |
109.227 |
|
C3 |
C4 |
H11 |
110.681 |
|
C3 |
C4 |
H12 |
110.573 |
|
C3 |
C4 |
H13 |
110.481 |
|
C4 |
C3 |
H9 |
109.804 |
|
C4 |
C3 |
H10 |
110.319 |
|
H7 |
C2 |
H8 |
107.850 |
|
H9 |
C3 |
H10 |
107.408 |
|
H11 |
C4 |
H12 |
108.381 |
|
H11 |
C4 |
H13 |
108.424 |
|
H12 |
C4 |
H13 |
108.221 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.