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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
BLYP/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9149 |
0.0092 |
0.0054 |
|
-0.9149 |
-0.0058 |
0.0028 |
| C2 |
-0.0314 |
1.2258 |
0.1892 |
|
0.0108 |
1.2265 |
0.1865 |
| C3 |
-1.4184 |
0.6854 |
-0.2475 |
|
1.4077 |
0.7080 |
-0.2450 |
| C4 |
-1.3200 |
-0.8226 |
0.1385 |
|
1.3329 |
-0.8006 |
0.1442 |
| O5 |
0.1274 |
-1.1807 |
-0.0420 |
|
-0.1079 |
-1.1827 |
-0.0397 |
| O6 |
2.1377 |
-0.0275 |
-0.0787 |
|
-2.1367 |
-0.0627 |
-0.0848 |
| H7 |
0.3325 |
2.0780 |
-0.3993 |
|
-0.3654 |
2.0714 |
-0.4050 |
| H8 |
-0.0294 |
1.5047 |
1.2583 |
|
0.0011 |
1.5077 |
1.2549 |
| H9 |
-1.5318 |
0.7834 |
-1.3385 |
|
1.5226 |
0.8054 |
-1.3359 |
| H10 |
-2.2617 |
1.1831 |
0.2515 |
|
2.2413 |
1.2205 |
0.2553 |
| H11 |
-1.9055 |
-1.4839 |
-0.5129 |
|
1.9310 |
-1.4536 |
-0.5041 |
| H12 |
-1.5949 |
-0.9865 |
1.1936 |
|
1.6074 |
-0.9576 |
1.2003 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5522 |
2.4425 |
2.3883 |
1.4277 |
1.2262 |
2.1870 |
2.1674 |
2.8968 |
3.3955 |
3.2330 |
2.9499 |
| C2 |
1.5522 |
|
1.5513 |
2.4205 |
2.4228 |
2.5194 |
1.0978 |
1.1049 |
2.1865 |
2.2316 |
3.3686 |
2.8892 |
| C3 |
2.4425 |
1.5513 |
|
1.5598 |
2.4320 |
3.6308 |
2.2423 |
2.2064 |
1.1012 |
1.0990 |
2.2391 |
2.2144 |
| C4 |
2.3883 |
2.4205 |
1.5598 |
|
1.5019 |
3.5545 |
3.3814 |
2.8872 |
2.1922 |
2.2187 |
1.0975 |
1.1025 |
| O5 |
1.4277 |
2.4228 |
2.4320 |
1.5019 |
| 2.3179 |
3.2846 |
2.9877 |
2.8795 |
3.3737 |
2.1086 |
2.1285 |
| O6 |
1.2262 |
2.5194 |
3.6308 |
3.5545 |
2.3179 |
| 2.7918 |
2.9717 |
3.9635 |
4.5748 |
4.3193 |
4.0584 |
| H7 |
2.1870 |
1.0978 |
2.2423 |
3.3814 |
3.2846 |
2.7918 |
| 1.7909 |
2.4564 |
2.8204 |
4.2081 |
3.9552 |
| H8 |
2.1674 |
1.1049 |
2.2064 |
2.8872 |
2.9877 |
2.9717 |
1.7909 |
| 3.0856 |
2.4699 |
3.9482 |
2.9430 |
| H9 |
2.8968 |
2.1865 |
1.1012 |
2.1922 |
2.8795 |
3.9635 |
2.4564 |
3.0856 |
| 1.7946 |
2.4416 |
3.0900 |
| H10 |
3.3955 |
2.2316 |
1.0990 |
2.2187 |
3.3737 |
4.5748 |
2.8204 |
2.4699 |
1.7946 |
| 2.7971 |
2.4575 |
| H11 |
3.2330 |
3.3686 |
2.2391 |
1.0975 |
2.1086 |
4.3193 |
4.2081 |
3.9482 |
2.4416 |
2.7971 |
| 1.8044 |
| H12 |
2.9499 |
2.8892 |
2.2144 |
1.1025 |
2.1285 |
4.0584 |
3.9552 |
2.9430 |
3.0900 |
2.4575 |
1.8044 |
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Maximum atom distance is 4.5748Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.814 |
|
C1 |
O5 |
C4 |
109.198 |
|
C2 |
C1 |
O5 |
108.719 |
|
C2 |
C1 |
O6 |
129.755 |
|
C2 |
C3 |
C4 |
102.159 |
|
C3 |
C4 |
O5 |
105.165 |
|
O5 |
C1 |
O6 |
121.522 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.053 |
|
C1 |
C2 |
H8 |
108.136 |
|
C2 |
C3 |
H9 |
109.874 |
|
C2 |
C3 |
H10 |
113.611 |
|
C3 |
C2 |
H7 |
114.577 |
|
C3 |
C2 |
H8 |
111.221 |
|
C3 |
C4 |
H11 |
113.700 |
|
C3 |
C4 |
H12 |
111.398 |
|
C4 |
C3 |
H9 |
109.735 |
|
C4 |
C3 |
H10 |
111.952 |
|
O5 |
C4 |
H11 |
107.406 |
|
O5 |
C4 |
H12 |
108.656 |
|
H7 |
C2 |
H8 |
108.793 |
|
H9 |
C3 |
H10 |
109.307 |
|
H11 |
C4 |
H12 |
110.205 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.