|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H6O2 (γ–Butyrolactone)
1A C1
1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N
wB97X-D/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8834 |
-0.0023 |
0.0031 |
|
-0.8833 |
-0.0169 |
0.0006 |
| C2 |
-0.0297 |
1.2053 |
0.1701 |
|
0.0092 |
1.2060 |
0.1671 |
| C3 |
-1.4019 |
0.6637 |
-0.2222 |
|
1.3914 |
0.6863 |
-0.2199 |
| C4 |
-1.2584 |
-0.8212 |
0.1312 |
|
1.2714 |
-0.7999 |
0.1368 |
| O5 |
0.1278 |
-1.1277 |
-0.0473 |
|
-0.1090 |
-1.1297 |
-0.0448 |
| O6 |
2.0793 |
-0.0267 |
-0.0711 |
|
-2.0784 |
-0.0613 |
-0.0769 |
| H7 |
0.3320 |
2.0380 |
-0.4346 |
|
-0.3644 |
2.0311 |
-0.4406 |
| H8 |
0.0071 |
1.5131 |
1.2218 |
|
-0.0356 |
1.5157 |
1.2180 |
| H9 |
-1.5651 |
0.7818 |
-1.2979 |
|
1.5556 |
0.8045 |
-1.2954 |
| H10 |
-2.2341 |
1.1364 |
0.3037 |
|
2.2141 |
1.1740 |
0.3072 |
| H11 |
-1.8325 |
-1.4877 |
-0.5143 |
|
1.8584 |
-1.4584 |
-0.5054 |
| H12 |
-1.5257 |
-1.0198 |
1.1756 |
|
1.5390 |
-0.9915 |
1.1825 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5231 |
2.3910 |
2.2965 |
1.3564 |
1.1985 |
2.1583 |
2.1330 |
2.8814 |
3.3326 |
3.1385 |
2.8660 |
| C2 |
1.5231 |
|
1.5265 |
2.3702 |
2.3483 |
2.4544 |
1.0907 |
1.0965 |
2.1660 |
2.2096 |
3.3122 |
2.8636 |
| C3 |
2.3910 |
1.5265 |
|
1.5331 |
2.3621 |
3.5523 |
2.2226 |
2.1890 |
1.0943 |
1.0921 |
2.2134 |
2.1917 |
| C4 |
2.2965 |
2.3702 |
1.5331 |
|
1.4308 |
3.4369 |
3.3202 |
2.8705 |
2.1693 |
2.1941 |
1.0911 |
1.0963 |
| O5 |
1.3564 |
2.3483 |
2.3621 |
1.4308 |
| 2.2408 |
3.1957 |
2.9323 |
2.8418 |
3.2906 |
2.0471 |
2.0594 |
| O6 |
1.1985 |
2.4544 |
3.5523 |
3.4369 |
2.2408 |
| 2.7292 |
2.8874 |
3.9294 |
4.4832 |
4.1993 |
3.9417 |
| H7 |
2.1583 |
1.0907 |
2.2226 |
3.3202 |
3.1957 |
2.7292 |
| 1.7677 |
2.4335 |
2.8183 |
4.1378 |
3.9235 |
| H8 |
2.1330 |
1.0965 |
2.1890 |
2.8705 |
2.9323 |
2.8874 |
1.7677 |
| 3.0586 |
2.4511 |
3.9246 |
2.9609 |
| H9 |
2.8814 |
2.1660 |
1.0943 |
2.1693 |
2.8418 |
3.9294 |
2.4335 |
3.0586 |
| 1.7715 |
2.4158 |
3.0603 |
| H10 |
3.3326 |
2.2096 |
1.0921 |
2.1941 |
3.2906 |
4.4832 |
2.8183 |
2.4511 |
1.7715 |
| 2.7778 |
2.4313 |
| H11 |
3.1385 |
3.3122 |
2.2134 |
1.0911 |
2.0471 |
4.1993 |
4.1378 |
3.9246 |
2.4158 |
2.7778 |
| 1.7802 |
| H12 |
2.8660 |
2.8636 |
2.1917 |
1.0963 |
2.0594 |
3.9417 |
3.9235 |
2.9609 |
3.0603 |
2.4313 |
1.7802 |
|
Maximum atom distance is 4.4832Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.263 |
|
C1 |
O5 |
C4 |
110.937 |
|
C2 |
C1 |
O5 |
109.143 |
|
C2 |
C1 |
O6 |
128.398 |
|
C2 |
C3 |
C4 |
101.550 |
|
C3 |
C4 |
O5 |
105.629 |
|
O5 |
C1 |
O6 |
122.458 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.228 |
|
C1 |
C2 |
H8 |
107.918 |
|
C2 |
C3 |
H9 |
110.385 |
|
C2 |
C3 |
H10 |
114.062 |
|
C3 |
C2 |
H7 |
115.240 |
|
C3 |
C2 |
H8 |
112.097 |
|
C3 |
C4 |
H11 |
113.954 |
|
C3 |
C4 |
H12 |
111.855 |
|
C4 |
C3 |
H9 |
110.187 |
|
C4 |
C3 |
H10 |
112.308 |
|
O5 |
C4 |
H11 |
107.771 |
|
O5 |
C4 |
H12 |
108.436 |
|
H7 |
C2 |
H8 |
107.838 |
|
H9 |
C3 |
H10 |
108.240 |
|
H11 |
C4 |
H12 |
108.943 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.