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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
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1953 |
-0.1485 |
0.0723 |
|
1.1933 |
0.1668 |
0.0662 |
| C2 |
-0.2350 |
-0.4265 |
0.4882 |
|
-0.2407 |
0.4419 |
0.4715 |
| C3 |
-1.2775 |
0.2574 |
-0.4206 |
|
-1.2739 |
-0.2901 |
-0.4100 |
| C4 |
-2.7137 |
-0.0562 |
0.0112 |
|
-2.7142 |
0.0209 |
0.0097 |
| O5 |
1.4803 |
1.1910 |
0.1276 |
|
1.4958 |
-1.1656 |
0.1730 |
| O6 |
2.0193 |
-0.9765 |
-0.2835 |
|
2.0064 |
0.9913 |
-0.3215 |
| H7 |
-0.3678 |
-1.5203 |
0.4847 |
|
-0.3878 |
1.5329 |
0.4258 |
| H8 |
-0.3707 |
-0.0707 |
1.5271 |
|
-0.3719 |
0.1247 |
1.5234 |
| H9 |
-1.1201 |
-0.0735 |
-1.4640 |
|
-1.1206 |
0.0023 |
-1.4655 |
| H10 |
-1.1045 |
1.3478 |
-0.4072 |
|
-1.0866 |
-1.3769 |
-0.3547 |
| H11 |
-3.4448 |
0.4378 |
-0.6511 |
|
-3.4386 |
-0.5078 |
-0.6328 |
| H12 |
-2.9140 |
-1.1419 |
-0.0184 |
|
-2.9288 |
1.1020 |
-0.0616 |
| H13 |
-2.9062 |
0.2907 |
1.0421 |
|
-2.9024 |
-0.2884 |
1.0533 |
| H14 |
2.4167 |
1.2577 |
-0.1722 |
|
2.4331 |
-1.2316 |
-0.1242 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5153 |
2.5539 |
3.9106 |
1.3705 |
1.2212 |
2.1202 |
2.1389 |
2.7798 |
2.7853 |
4.7326 |
4.2287 |
4.2375 |
1.8785 |
| C2 |
1.5153 |
|
1.5429 |
2.5512 |
2.3851 |
2.4454 |
1.1018 |
1.1065 |
2.1724 |
2.1693 |
3.5139 |
2.8188 |
2.8207 |
3.2101 |
| C3 |
2.5539 |
1.5429 |
|
1.5321 |
2.9627 |
3.5229 |
2.1926 |
2.1734 |
1.1059 |
1.1041 |
2.1869 |
2.1904 |
2.1893 |
3.8353 |
| C4 |
3.9106 |
2.5512 |
1.5321 |
| 4.3771 |
4.8307 |
2.8056 |
2.7907 |
2.1717 |
2.1762 |
1.1032 |
1.1044 |
1.1046 |
5.2992 |
| O5 |
1.3705 |
2.3851 |
2.9627 |
4.3771 |
| 2.2711 |
3.3006 |
2.6413 |
3.3006 |
2.6442 |
5.0428 |
4.9773 |
4.5704 |
0.9855 |
| O6 |
1.2212 |
2.4454 |
3.5229 |
4.8307 |
2.2711 |
| 2.5659 |
3.1323 |
3.4735 |
3.8957 |
5.6561 |
4.9432 |
5.2559 |
2.2721 |
| H7 |
2.1202 |
1.1018 |
2.1926 |
2.8056 |
3.3006 |
2.5659 |
| 1.7855 |
2.5410 |
3.0926 |
3.8200 |
2.6229 |
3.1677 |
3.9878 |
| H8 |
2.1389 |
1.1065 |
2.1734 |
2.7907 |
2.6413 |
3.1323 |
1.7855 |
| 3.0836 |
2.5085 |
3.8018 |
3.1630 |
2.6067 |
3.5245 |
| H9 |
2.7798 |
2.1724 |
1.1059 |
2.1717 |
3.3006 |
3.4735 |
2.5410 |
3.0836 |
| 1.7712 |
2.5152 |
2.5396 |
3.0990 |
3.9938 |
| H10 |
2.7853 |
2.1693 |
1.1041 |
2.1762 |
2.6442 |
3.8957 |
3.0926 |
2.5085 |
1.7712 |
| 2.5228 |
3.1022 |
2.5425 |
3.5302 |
| H11 |
4.7326 |
3.5139 |
2.1869 |
1.1032 |
5.0428 |
5.6561 |
3.8200 |
3.8018 |
2.5152 |
2.5228 |
| 1.7825 |
1.7829 |
5.9379 |
| H12 |
4.2287 |
2.8188 |
2.1904 |
1.1044 |
4.9773 |
4.9432 |
2.6229 |
3.1630 |
2.5396 |
3.1022 |
1.7825 |
| 1.7824 |
5.8480 |
| H13 |
4.2375 |
2.8207 |
2.1893 |
1.1046 |
4.5704 |
5.2559 |
3.1677 |
2.6067 |
3.0990 |
2.5425 |
1.7829 |
1.7824 |
| 5.5447 |
| H14 |
1.8785 |
3.2101 |
3.8353 |
5.2992 |
0.9855 |
2.2721 |
3.9878 |
3.5245 |
3.9938 |
3.5302 |
5.9379 |
5.8480 |
5.5447 |
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Maximum atom distance is 5.9379Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.252 |
|
C2 |
C1 |
O5 |
111.377 |
|
C2 |
C1 |
O6 |
126.331 |
|
C2 |
C3 |
C4 |
112.129 |
|
O5 |
C1 |
O6 |
122.290 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
107.158 |
|
C1 |
C2 |
H8 |
108.327 |
|
C1 |
O5 |
H14 |
104.565 |
|
C2 |
C3 |
H9 |
109.084 |
|
C2 |
C3 |
H10 |
108.951 |
|
C3 |
C2 |
H7 |
110.900 |
|
C3 |
C2 |
H8 |
109.128 |
|
C3 |
C4 |
H11 |
111.123 |
|
C3 |
C4 |
H12 |
111.325 |
|
C3 |
C4 |
H13 |
111.230 |
|
C4 |
C3 |
H9 |
109.760 |
|
C4 |
C3 |
H10 |
110.217 |
|
H7 |
C2 |
H8 |
107.905 |
|
H9 |
C3 |
H10 |
106.534 |
|
H11 |
C4 |
H12 |
107.692 |
|
H11 |
C4 |
H13 |
107.709 |
|
H12 |
C4 |
H13 |
107.582 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.