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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H6O2 (γ–Butyrolactone)
1A C1
1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N
MP2=FULL/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8781 |
-0.0017 |
0.0062 |
|
-0.8779 |
-0.0158 |
0.0037 |
| C2 |
-0.0349 |
1.1929 |
0.1924 |
|
0.0151 |
1.1938 |
0.1897 |
| C3 |
-1.3842 |
0.6599 |
-0.2551 |
|
1.3741 |
0.6814 |
-0.2528 |
| C4 |
-1.2562 |
-0.8033 |
0.1468 |
|
1.2685 |
-0.7827 |
0.1523 |
| O5 |
0.1220 |
-1.1304 |
-0.0504 |
|
-0.1037 |
-1.1323 |
-0.0480 |
| O6 |
2.0715 |
-0.0232 |
-0.0807 |
|
-2.0707 |
-0.0567 |
-0.0865 |
| H7 |
0.3452 |
2.0459 |
-0.3616 |
|
-0.3771 |
2.0392 |
-0.3675 |
| H8 |
-0.0359 |
1.4463 |
1.2544 |
|
0.0090 |
1.4497 |
1.2510 |
| H9 |
-1.4830 |
0.7391 |
-1.3368 |
|
1.4748 |
0.7597 |
-1.3344 |
| H10 |
-2.2367 |
1.1473 |
0.2113 |
|
2.2173 |
1.1836 |
0.2149 |
| H11 |
-1.8472 |
-1.4847 |
-0.4599 |
|
1.8722 |
-1.4559 |
-0.4511 |
| H12 |
-1.5079 |
-0.9524 |
1.1991 |
|
1.5195 |
-0.9252 |
1.2057 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5150 |
2.3714 |
2.2841 |
1.3597 |
1.1968 |
2.1475 |
2.1190 |
2.8155 |
3.3262 |
3.1375 |
2.8319 |
| C2 |
1.5150 |
|
1.5182 |
2.3406 |
2.3412 |
2.4475 |
1.0859 |
1.0918 |
2.1545 |
2.2024 |
3.2985 |
2.7903 |
| C3 |
2.3714 |
1.5182 |
|
1.5228 |
2.3485 |
3.5269 |
2.2189 |
2.1714 |
1.0891 |
1.0872 |
2.2035 |
2.1747 |
| C4 |
2.2841 |
2.3406 |
1.5228 |
|
1.4301 |
3.4255 |
3.3077 |
2.7887 |
2.1522 |
2.1841 |
1.0871 |
1.0922 |
| O5 |
1.3597 |
2.3412 |
2.3485 |
1.4301 |
| 2.2422 |
3.1993 |
2.8925 |
2.7796 |
3.2893 |
2.0423 |
2.0614 |
| O6 |
1.1968 |
2.4475 |
3.5269 |
3.4255 |
2.2422 |
| 2.7093 |
2.8954 |
3.8463 |
4.4739 |
4.1996 |
3.9133 |
| H7 |
2.1475 |
1.0859 |
2.2189 |
3.3077 |
3.1993 |
2.7093 |
| 1.7653 |
2.4497 |
2.7932 |
4.1571 |
3.8549 |
| H8 |
2.1190 |
1.0918 |
2.1714 |
2.7887 |
2.8925 |
2.8954 |
1.7653 |
| 3.0510 |
2.4537 |
3.8485 |
2.8149 |
| H9 |
2.8155 |
2.1545 |
1.0891 |
2.1522 |
2.7796 |
3.8463 |
2.4497 |
3.0510 |
| 1.7696 |
2.4181 |
3.0484 |
| H10 |
3.3262 |
2.2024 |
1.0872 |
2.1841 |
3.2893 |
4.4739 |
2.7932 |
2.4537 |
1.7696 |
| 2.7440 |
2.4322 |
| H11 |
3.1375 |
3.2985 |
2.2035 |
1.0871 |
2.0423 |
4.1996 |
4.1571 |
3.8485 |
2.4181 |
2.7440 |
| 1.7751 |
| H12 |
2.8319 |
2.7903 |
2.1747 |
1.0922 |
2.0614 |
3.9133 |
3.8549 |
2.8149 |
3.0484 |
2.4322 |
1.7751 |
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Maximum atom distance is 4.4739Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
102.854 |
|
C1 |
O5 |
C4 |
109.894 |
|
C2 |
C1 |
O5 |
108.941 |
|
C2 |
C1 |
O6 |
128.609 |
|
C2 |
C3 |
C4 |
100.652 |
|
C3 |
C4 |
O5 |
105.328 |
|
O5 |
C1 |
O6 |
122.450 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.228 |
|
C1 |
C2 |
H8 |
107.648 |
|
C2 |
C3 |
H9 |
110.358 |
|
C2 |
C3 |
H10 |
114.394 |
|
C3 |
C2 |
H7 |
115.880 |
|
C3 |
C2 |
H8 |
111.555 |
|
C3 |
C4 |
H11 |
114.158 |
|
C3 |
C4 |
H12 |
111.475 |
|
C4 |
C3 |
H9 |
109.859 |
|
C4 |
C3 |
H10 |
112.548 |
|
O5 |
C4 |
H11 |
107.677 |
|
O5 |
C4 |
H12 |
108.889 |
|
H7 |
C2 |
H8 |
108.320 |
|
H9 |
C3 |
H10 |
108.805 |
|
H11 |
C4 |
H12 |
109.079 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.