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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 C4H6O2 (γ–Butyrolactone)
1A C1
1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N
B3LYP/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8889 |
-0.0022 |
0.0029 |
|
0.8889 |
0.0100 |
0.0051 |
| C2 |
-0.0232 |
1.2053 |
0.1615 |
|
-0.0401 |
1.2052 |
0.1591 |
| C3 |
-1.4049 |
0.6694 |
-0.2099 |
|
-1.4134 |
0.6497 |
-0.2148 |
| C4 |
-1.2693 |
-0.8207 |
0.1239 |
|
-1.2582 |
-0.8378 |
0.1223 |
| O5 |
0.1281 |
-1.1317 |
-0.0442 |
|
0.1437 |
-1.1300 |
-0.0416 |
| O6 |
2.0818 |
-0.0298 |
-0.0683 |
|
2.0822 |
-0.0015 |
-0.0630 |
| H7 |
0.3341 |
2.0275 |
-0.4528 |
|
0.3075 |
2.0310 |
-0.4559 |
| H8 |
0.0294 |
1.5259 |
1.2047 |
|
0.0054 |
1.5285 |
1.2017 |
| H9 |
-1.5890 |
0.8000 |
-1.2764 |
|
-1.5965 |
0.7757 |
-1.2820 |
| H10 |
-2.2220 |
1.1396 |
0.3334 |
|
-2.2382 |
1.1097 |
0.3255 |
| H11 |
-1.8344 |
-1.4739 |
-0.5367 |
|
-1.8126 |
-1.4999 |
-0.5384 |
| H12 |
-1.5471 |
-1.0376 |
1.1576 |
|
-1.5357 |
-1.0564 |
1.1557 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5216 |
2.3996 |
2.3114 |
1.3627 |
1.1953 |
2.1529 |
2.1256 |
2.9017 |
3.3303 |
3.1422 |
2.8879 |
| C2 |
1.5216 |
|
1.5279 |
2.3789 |
2.3510 |
2.4514 |
1.0867 |
1.0926 |
2.1642 |
2.2065 |
3.3085 |
2.8888 |
| C3 |
2.3996 |
1.5279 |
|
1.5331 |
2.3710 |
3.5589 |
2.2198 |
2.1890 |
1.0901 |
1.0881 |
2.2101 |
2.1918 |
| C4 |
2.3114 |
2.3789 |
1.5331 |
|
1.4414 |
3.4485 |
3.3190 |
2.8916 |
2.1656 |
2.1896 |
1.0873 |
1.0922 |
| O5 |
1.3627 |
2.3510 |
2.3710 |
1.4414 |
| 2.2431 |
3.1922 |
2.9381 |
2.8633 |
3.2901 |
2.0521 |
2.0638 |
| O6 |
1.1953 |
2.4514 |
3.5589 |
3.4485 |
2.2431 |
| 2.7266 |
2.8728 |
3.9525 |
4.4779 |
4.2001 |
3.9607 |
| H7 |
2.1529 |
1.0867 |
2.2198 |
3.3190 |
3.1922 |
2.7266 |
| 1.7583 |
2.4256 |
2.8178 |
4.1193 |
3.9404 |
| H8 |
2.1256 |
1.0926 |
2.1890 |
2.8916 |
2.9381 |
2.8728 |
1.7583 |
| 3.0498 |
2.4448 |
3.9375 |
3.0098 |
| H9 |
2.9017 |
2.1642 |
1.0901 |
2.1656 |
2.8633 |
3.9525 |
2.4256 |
3.0498 |
| 1.7628 |
2.4037 |
3.0501 |
| H10 |
3.3303 |
2.2065 |
1.0881 |
2.1896 |
3.2901 |
4.4779 |
2.8178 |
2.4448 |
1.7628 |
| 2.7816 |
2.4239 |
| H11 |
3.1422 |
3.3085 |
2.2101 |
1.0873 |
2.0521 |
4.2001 |
4.1193 |
3.9375 |
2.4037 |
2.7816 |
| 1.7730 |
| H12 |
2.8879 |
2.8888 |
2.1918 |
1.0922 |
2.0638 |
3.9607 |
3.9404 |
3.0098 |
3.0501 |
2.4239 |
1.7730 |
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Maximum atom distance is 4.4779Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.791 |
|
C1 |
O5 |
C4 |
111.001 |
|
C2 |
C1 |
O5 |
109.070 |
|
C2 |
C1 |
O6 |
128.521 |
|
C2 |
C3 |
C4 |
102.008 |
|
C3 |
C4 |
O5 |
105.671 |
|
O5 |
C1 |
O6 |
122.407 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.142 |
|
C1 |
C2 |
H8 |
107.673 |
|
C2 |
C3 |
H9 |
110.396 |
|
C2 |
C3 |
H10 |
113.964 |
|
C3 |
C2 |
H7 |
115.171 |
|
C3 |
C2 |
H8 |
112.241 |
|
C3 |
C4 |
H11 |
113.929 |
|
C3 |
C4 |
H12 |
112.122 |
|
C4 |
C3 |
H9 |
110.145 |
|
C4 |
C3 |
H10 |
112.198 |
|
O5 |
C4 |
H11 |
107.663 |
|
O5 |
C4 |
H12 |
108.308 |
|
H7 |
C2 |
H8 |
107.574 |
|
H9 |
C3 |
H10 |
108.052 |
|
H11 |
C4 |
H12 |
108.876 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.