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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
PBEPBE/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8908 |
0.0020 |
0.0025 |
|
-0.8908 |
-0.0127 |
0.0001 |
| C2 |
-0.0283 |
1.2072 |
0.1655 |
|
0.0080 |
1.2079 |
0.1624 |
| C3 |
-1.4070 |
0.6698 |
-0.2167 |
|
1.3964 |
0.6923 |
-0.2145 |
| C4 |
-1.2736 |
-0.8192 |
0.1281 |
|
1.2865 |
-0.7978 |
0.1337 |
| O5 |
0.1276 |
-1.1408 |
-0.0462 |
|
-0.1086 |
-1.1428 |
-0.0436 |
| O6 |
2.0933 |
-0.0282 |
-0.0692 |
|
-2.0924 |
-0.0629 |
-0.0749 |
| H7 |
0.3344 |
2.0423 |
-0.4432 |
|
-0.3668 |
2.0354 |
-0.4495 |
| H8 |
0.0199 |
1.5221 |
1.2199 |
|
-0.0485 |
1.5247 |
1.2159 |
| H9 |
-1.5807 |
0.7947 |
-1.2944 |
|
1.5710 |
0.8173 |
-1.2921 |
| H10 |
-2.2372 |
1.1463 |
0.3186 |
|
2.2171 |
1.1838 |
0.3218 |
| H11 |
-1.8486 |
-1.4829 |
-0.5285 |
|
1.8743 |
-1.4535 |
-0.5195 |
| H12 |
-1.5469 |
-1.0290 |
1.1744 |
|
1.5604 |
-1.0003 |
1.1814 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5244 |
2.4029 |
2.3184 |
1.3751 |
1.2050 |
2.1613 |
2.1333 |
2.9016 |
3.3457 |
3.1609 |
2.8946 |
| C2 |
1.5244 |
|
1.5283 |
2.3787 |
2.3626 |
2.4663 |
1.0953 |
1.1015 |
2.1706 |
2.2150 |
3.3213 |
2.8852 |
| C3 |
2.4029 |
1.5283 |
|
1.5342 |
2.3795 |
3.5723 |
2.2288 |
2.1969 |
1.0987 |
1.0967 |
2.2195 |
2.2001 |
| C4 |
2.3184 |
2.3787 |
1.5342 |
|
1.4481 |
3.4642 |
3.3317 |
2.8891 |
2.1731 |
2.1973 |
1.0965 |
1.1016 |
| O5 |
1.3751 |
2.3626 |
2.3795 |
1.4481 |
| 2.2589 |
3.2144 |
2.9505 |
2.8674 |
3.3100 |
2.0628 |
2.0752 |
| O6 |
1.2050 |
2.4663 |
3.5723 |
3.4642 |
2.2589 |
| 2.7424 |
2.8921 |
3.9594 |
4.5037 |
4.2268 |
3.9749 |
| H7 |
2.1613 |
1.0953 |
2.2288 |
3.3317 |
3.2144 |
2.7424 |
| 1.7707 |
2.4390 |
2.8278 |
4.1472 |
3.9483 |
| H8 |
2.1333 |
1.1015 |
2.1969 |
2.8891 |
2.9505 |
2.8921 |
1.7707 |
| 3.0681 |
2.4593 |
3.9469 |
2.9942 |
| H9 |
2.9016 |
2.1706 |
1.0987 |
2.1731 |
2.8674 |
3.9594 |
2.4390 |
3.0681 |
| 1.7766 |
2.4178 |
3.0695 |
| H10 |
3.3457 |
2.2150 |
1.0967 |
2.1973 |
3.3100 |
4.5037 |
2.8278 |
2.4593 |
1.7766 |
| 2.7895 |
2.4374 |
| H11 |
3.1609 |
3.3213 |
2.2195 |
1.0965 |
2.0628 |
4.2268 |
4.1472 |
3.9469 |
2.4178 |
2.7895 |
| 1.7880 |
| H12 |
2.8946 |
2.8852 |
2.2001 |
1.1016 |
2.0752 |
3.9749 |
3.9483 |
2.9942 |
3.0695 |
2.4374 |
1.7880 |
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Maximum atom distance is 4.5037Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.842 |
|
C1 |
O5 |
C4 |
110.381 |
|
C2 |
C1 |
O5 |
109.032 |
|
C2 |
C1 |
O6 |
128.896 |
|
C2 |
C3 |
C4 |
101.923 |
|
C3 |
C4 |
O5 |
105.820 |
|
O5 |
C1 |
O6 |
122.070 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.103 |
|
C1 |
C2 |
H8 |
107.574 |
|
C2 |
C3 |
H9 |
110.362 |
|
C2 |
C3 |
H10 |
114.083 |
|
C3 |
C2 |
H7 |
115.333 |
|
C3 |
C2 |
H8 |
112.300 |
|
C3 |
C4 |
H11 |
114.032 |
|
C3 |
C4 |
H12 |
112.127 |
|
C4 |
C3 |
H9 |
110.150 |
|
C4 |
C3 |
H10 |
112.200 |
|
O5 |
C4 |
H11 |
107.517 |
|
O5 |
C4 |
H12 |
108.188 |
|
H7 |
C2 |
H8 |
107.428 |
|
H9 |
C3 |
H10 |
108.038 |
|
H11 |
C4 |
H12 |
108.867 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.