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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
PBE1PBE/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8812 |
-0.0021 |
0.0028 |
|
-0.8810 |
-0.0170 |
0.0004 |
| C2 |
-0.0261 |
1.1986 |
0.1646 |
|
0.0053 |
1.1993 |
0.1615 |
| C3 |
-1.3966 |
0.6639 |
-0.2152 |
|
1.3858 |
0.6870 |
-0.2131 |
| C4 |
-1.2582 |
-0.8155 |
0.1272 |
|
1.2715 |
-0.7937 |
0.1328 |
| O5 |
0.1268 |
-1.1247 |
-0.0461 |
|
-0.1076 |
-1.1268 |
-0.0435 |
| O6 |
2.0721 |
-0.0288 |
-0.0694 |
|
-2.0711 |
-0.0641 |
-0.0750 |
| H7 |
0.3365 |
2.0273 |
-0.4396 |
|
-0.3697 |
2.0201 |
-0.4458 |
| H8 |
0.0226 |
1.5070 |
1.2130 |
|
-0.0515 |
1.5095 |
1.2090 |
| H9 |
-1.5698 |
0.7872 |
-1.2858 |
|
1.5598 |
0.8104 |
-1.2835 |
| H10 |
-2.2210 |
1.1355 |
0.3179 |
|
2.2005 |
1.1738 |
0.3210 |
| H11 |
-1.8297 |
-1.4754 |
-0.5237 |
|
1.8559 |
-1.4455 |
-0.5149 |
| H12 |
-1.5307 |
-1.0229 |
1.1662 |
|
1.5446 |
-0.9938 |
1.1730 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5137 |
2.3832 |
2.2922 |
1.3534 |
1.1934 |
2.1472 |
2.1164 |
2.8793 |
3.3192 |
3.1299 |
2.8657 |
| C2 |
1.5137 |
|
1.5194 |
2.3614 |
2.3379 |
2.4421 |
1.0877 |
1.0939 |
2.1577 |
2.2011 |
3.2980 |
2.8639 |
| C3 |
2.3832 |
1.5194 |
|
1.5248 |
2.3556 |
3.5402 |
2.2165 |
2.1828 |
1.0915 |
1.0891 |
2.2044 |
2.1844 |
| C4 |
2.2922 |
2.3614 |
1.5248 |
|
1.4297 |
3.4276 |
3.3085 |
2.8660 |
2.1592 |
2.1840 |
1.0889 |
1.0939 |
| O5 |
1.3534 |
2.3379 |
2.3556 |
1.4297 |
| 2.2329 |
3.1834 |
2.9193 |
2.8409 |
3.2792 |
2.0443 |
2.0560 |
| O6 |
1.1934 |
2.4421 |
3.5402 |
3.4276 |
2.2329 |
| 2.7160 |
2.8642 |
3.9254 |
4.4650 |
4.1860 |
3.9363 |
| H7 |
2.1472 |
1.0877 |
2.2165 |
3.3085 |
3.1834 |
2.7160 |
| 1.7608 |
2.4265 |
2.8125 |
4.1192 |
3.9203 |
| H8 |
2.1164 |
1.0939 |
2.1828 |
2.8660 |
2.9193 |
2.8642 |
1.7608 |
| 3.0492 |
2.4440 |
3.9169 |
2.9691 |
| H9 |
2.8793 |
2.1577 |
1.0915 |
2.1592 |
2.8409 |
3.9254 |
2.4265 |
3.0492 |
| 1.7655 |
2.4016 |
3.0480 |
| H10 |
3.3192 |
2.2011 |
1.0891 |
2.1840 |
3.2792 |
4.4650 |
2.8125 |
2.4440 |
1.7655 |
| 2.7709 |
2.4197 |
| H11 |
3.1299 |
3.2980 |
2.2044 |
1.0889 |
2.0443 |
4.1860 |
4.1192 |
3.9169 |
2.4016 |
2.7709 |
| 1.7748 |
| H12 |
2.8657 |
2.8639 |
2.1844 |
1.0939 |
2.0560 |
3.9363 |
3.9203 |
2.9691 |
3.0480 |
2.4197 |
1.7748 |
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Maximum atom distance is 4.4650Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.578 |
|
C1 |
O5 |
C4 |
110.867 |
|
C2 |
C1 |
O5 |
109.133 |
|
C2 |
C1 |
O6 |
128.489 |
|
C2 |
C3 |
C4 |
101.740 |
|
C3 |
C4 |
O5 |
105.697 |
|
O5 |
C1 |
O6 |
122.376 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.185 |
|
C1 |
C2 |
H8 |
107.419 |
|
C2 |
C3 |
H9 |
110.397 |
|
C2 |
C3 |
H10 |
114.080 |
|
C3 |
C2 |
H7 |
115.470 |
|
C3 |
C2 |
H8 |
112.269 |
|
C3 |
C4 |
H11 |
113.959 |
|
C3 |
C4 |
H12 |
111.998 |
|
C4 |
C3 |
H9 |
110.134 |
|
C4 |
C3 |
H10 |
112.267 |
|
O5 |
C4 |
H11 |
107.754 |
|
O5 |
C4 |
H12 |
108.384 |
|
H7 |
C2 |
H8 |
107.624 |
|
H9 |
C3 |
H10 |
108.127 |
|
H11 |
C4 |
H12 |
108.794 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.