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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-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8893 |
0.0000 |
0.0042 |
|
0.8892 |
0.0123 |
0.0065 |
| C2 |
-0.0283 |
1.2085 |
0.1734 |
|
-0.0455 |
1.2083 |
0.1710 |
| C3 |
-1.4034 |
0.6680 |
-0.2258 |
|
-1.4119 |
0.6481 |
-0.2308 |
| C4 |
-1.2678 |
-0.8201 |
0.1304 |
|
-1.2567 |
-0.8373 |
0.1285 |
| O5 |
0.1271 |
-1.1358 |
-0.0439 |
|
0.1429 |
-1.1340 |
-0.0414 |
| O6 |
2.0866 |
-0.0295 |
-0.0745 |
|
2.0870 |
-0.0008 |
-0.0689 |
| H7 |
0.3400 |
2.0525 |
-0.4242 |
|
0.3128 |
2.0562 |
-0.4272 |
| H8 |
0.0080 |
1.5103 |
1.2348 |
|
-0.0162 |
1.5125 |
1.2319 |
| H9 |
-1.5595 |
0.7841 |
-1.3103 |
|
-1.5667 |
0.7600 |
-1.3159 |
| H10 |
-2.2451 |
1.1479 |
0.2934 |
|
-2.2615 |
1.1173 |
0.2852 |
| H11 |
-1.8475 |
-1.4904 |
-0.5192 |
|
-1.8253 |
-1.5168 |
-0.5213 |
| H12 |
-1.5443 |
-1.0203 |
1.1807 |
|
-1.5332 |
-1.0393 |
1.1785 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5267 |
2.3990 |
2.3112 |
1.3687 |
1.2003 |
2.1675 |
2.1382 |
2.8877 |
3.3504 |
3.1600 |
2.8892 |
| C2 |
1.5267 |
|
1.5305 |
2.3777 |
2.3595 |
2.4631 |
1.0978 |
1.1041 |
2.1739 |
2.2208 |
3.3277 |
2.8775 |
| C3 |
2.3990 |
1.5305 |
|
1.5361 |
2.3726 |
3.5623 |
2.2351 |
2.1988 |
1.1018 |
1.0992 |
2.2231 |
2.2019 |
| C4 |
2.3112 |
2.3777 |
1.5361 |
|
1.4408 |
3.4525 |
3.3383 |
2.8772 |
2.1758 |
2.2033 |
1.0988 |
1.1044 |
| O5 |
1.3687 |
2.3595 |
2.3726 |
1.4408 |
| 2.2505 |
3.2180 |
2.9413 |
2.8521 |
3.3101 |
2.0617 |
2.0752 |
| O6 |
1.2003 |
2.4631 |
3.5623 |
3.4525 |
2.2505 |
| 2.7400 |
2.8993 |
3.9349 |
4.5039 |
4.2202 |
3.9675 |
| H7 |
2.1675 |
1.0978 |
2.2351 |
3.3383 |
3.2180 |
2.7400 |
| 1.7766 |
2.4500 |
2.8312 |
4.1650 |
3.9457 |
| H8 |
2.1382 |
1.1041 |
2.1988 |
2.8772 |
2.9413 |
2.8993 |
1.7766 |
| 3.0760 |
2.4686 |
3.9400 |
2.9692 |
| H9 |
2.8877 |
2.1739 |
1.1018 |
2.1758 |
2.8521 |
3.9349 |
2.4500 |
3.0760 |
| 1.7816 |
2.4253 |
3.0759 |
| H10 |
3.3504 |
2.2208 |
1.0992 |
2.2033 |
3.3101 |
4.5039 |
2.8312 |
2.4686 |
1.7816 |
| 2.7891 |
2.4453 |
| H11 |
3.1600 |
3.3277 |
2.2231 |
1.0988 |
2.0617 |
4.2202 |
4.1650 |
3.9400 |
2.4253 |
2.7891 |
| 1.7896 |
| H12 |
2.8892 |
2.8775 |
2.2019 |
1.1044 |
2.0752 |
3.9675 |
3.9457 |
2.9692 |
3.0759 |
2.4453 |
1.7896 |
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Maximum atom distance is 4.5039Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.389 |
|
C1 |
O5 |
C4 |
110.672 |
|
C2 |
C1 |
O5 |
109.031 |
|
C2 |
C1 |
O6 |
128.776 |
|
C2 |
C3 |
C4 |
101.674 |
|
C3 |
C4 |
O5 |
105.645 |
|
O5 |
C1 |
O6 |
122.192 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.278 |
|
C1 |
C2 |
H8 |
107.646 |
|
C2 |
C3 |
H9 |
110.295 |
|
C2 |
C3 |
H10 |
114.242 |
|
C3 |
C2 |
H7 |
115.530 |
|
C3 |
C2 |
H8 |
112.139 |
|
C3 |
C4 |
H11 |
114.040 |
|
C3 |
C4 |
H12 |
111.965 |
|
C4 |
C3 |
H9 |
110.047 |
|
C4 |
C3 |
H10 |
112.395 |
|
O5 |
C4 |
H11 |
107.793 |
|
O5 |
C4 |
H12 |
108.522 |
|
H7 |
C2 |
H8 |
107.583 |
|
H9 |
C3 |
H10 |
108.083 |
|
H11 |
C4 |
H12 |
108.638 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.