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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
CCSD=FULL/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8774 |
-0.0045 |
0.0040 |
|
-0.8772 |
-0.0191 |
0.0014 |
| C2 |
-0.0259 |
1.1940 |
0.1813 |
|
0.0055 |
1.1947 |
0.1783 |
| C3 |
-1.3853 |
0.6624 |
-0.2384 |
|
1.3748 |
0.6849 |
-0.2360 |
| C4 |
-1.2577 |
-0.8063 |
0.1402 |
|
1.2706 |
-0.7849 |
0.1460 |
| O5 |
0.1225 |
-1.1257 |
-0.0501 |
|
-0.1036 |
-1.1277 |
-0.0476 |
| O6 |
2.0649 |
-0.0276 |
-0.0755 |
|
-2.0639 |
-0.0622 |
-0.0816 |
| H7 |
0.3438 |
2.0337 |
-0.3907 |
|
-0.3765 |
2.0267 |
-0.3968 |
| H8 |
-0.0066 |
1.4642 |
1.2349 |
|
-0.0216 |
1.4672 |
1.2312 |
| H9 |
-1.5079 |
0.7554 |
-1.3134 |
|
1.4990 |
0.7773 |
-1.3108 |
| H10 |
-2.2233 |
1.1462 |
0.2481 |
|
2.2031 |
1.1838 |
0.2519 |
| H11 |
-1.8420 |
-1.4727 |
-0.4802 |
|
1.8677 |
-1.4429 |
-0.4710 |
| H12 |
-1.5138 |
-0.9741 |
1.1837 |
|
1.5262 |
-0.9458 |
1.1906 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5112 |
2.3714 |
2.2848 |
1.3528 |
1.1904 |
2.1435 |
2.1104 |
2.8289 |
3.3164 |
3.1281 |
2.8372 |
| C2 |
1.5112 |
|
1.5188 |
2.3496 |
2.3360 |
2.4351 |
1.0812 |
1.0879 |
2.1501 |
2.1989 |
3.2934 |
2.8142 |
| C3 |
2.3714 |
1.5188 |
|
1.5221 |
2.3466 |
3.5223 |
2.2122 |
2.1713 |
1.0859 |
1.0831 |
2.1967 |
2.1719 |
| C4 |
2.2848 |
2.3496 |
1.5221 |
|
1.4294 |
3.4194 |
3.3034 |
2.8141 |
2.1482 |
2.1809 |
1.0817 |
1.0875 |
| O5 |
1.3528 |
2.3360 |
2.3466 |
1.4294 |
| 2.2315 |
3.1854 |
2.8941 |
2.7916 |
3.2793 |
2.0407 |
2.0549 |
| O6 |
1.1904 |
2.4351 |
3.5223 |
3.4194 |
2.2315 |
| 2.7037 |
2.8694 |
3.8614 |
4.4577 |
4.1851 |
3.9100 |
| H7 |
2.1435 |
1.0812 |
2.2122 |
3.3034 |
3.1854 |
2.7037 |
| 1.7577 |
2.4320 |
2.7904 |
4.1328 |
3.8699 |
| H8 |
2.1104 |
1.0879 |
2.1713 |
2.8141 |
2.8941 |
2.8694 |
1.7577 |
| 3.0414 |
2.4472 |
3.8646 |
2.8670 |
| H9 |
2.8289 |
2.1501 |
1.0859 |
2.1482 |
2.7916 |
3.8614 |
2.4320 |
3.0414 |
| 1.7615 |
2.4021 |
3.0376 |
| H10 |
3.3164 |
2.1989 |
1.0831 |
2.1809 |
3.2793 |
4.4577 |
2.7904 |
2.4472 |
1.7615 |
| 2.7449 |
2.4238 |
| H11 |
3.1281 |
3.2934 |
2.1967 |
1.0817 |
2.0407 |
4.1851 |
4.1328 |
3.8646 |
2.4021 |
2.7449 |
| 1.7677 |
| H12 |
2.8372 |
2.8142 |
2.1719 |
1.0875 |
2.0549 |
3.9100 |
3.8699 |
2.8670 |
3.0376 |
2.4238 |
1.7677 |
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Maximum atom distance is 4.4577Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.002 |
|
C1 |
O5 |
C4 |
110.383 |
|
C2 |
C1 |
O5 |
109.176 |
|
C2 |
C1 |
O6 |
128.280 |
|
C2 |
C3 |
C4 |
101.185 |
|
C3 |
C4 |
O5 |
105.276 |
|
O5 |
C1 |
O6 |
122.543 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.453 |
|
C1 |
C2 |
H8 |
107.455 |
|
C2 |
C3 |
H9 |
110.157 |
|
C2 |
C3 |
H10 |
114.332 |
|
C3 |
C2 |
H7 |
115.581 |
|
C3 |
C2 |
H8 |
111.746 |
|
C3 |
C4 |
H11 |
113.981 |
|
C3 |
C4 |
H12 |
111.582 |
|
C4 |
C3 |
H9 |
109.777 |
|
C4 |
C3 |
H10 |
112.591 |
|
O5 |
C4 |
H11 |
107.911 |
|
O5 |
C4 |
H12 |
108.700 |
|
H7 |
C2 |
H8 |
108.263 |
|
H9 |
C3 |
H10 |
108.610 |
|
H11 |
C4 |
H12 |
109.151 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.