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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/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8817 |
-0.0038 |
0.0044 |
|
-0.8815 |
-0.0185 |
0.0018 |
| C2 |
-0.0274 |
1.2008 |
0.1779 |
|
0.0068 |
1.2016 |
0.1750 |
| C3 |
-1.3945 |
0.6641 |
-0.2339 |
|
1.3839 |
0.6867 |
-0.2314 |
| C4 |
-1.2603 |
-0.8129 |
0.1374 |
|
1.2733 |
-0.7914 |
0.1432 |
| O5 |
0.1259 |
-1.1300 |
-0.0491 |
|
-0.1069 |
-1.1320 |
-0.0466 |
| O6 |
2.0727 |
-0.0262 |
-0.0745 |
|
-2.0717 |
-0.0610 |
-0.0806 |
| H7 |
0.3410 |
2.0378 |
-0.4067 |
|
-0.3737 |
2.0308 |
-0.4129 |
| H8 |
-0.0027 |
1.4837 |
1.2319 |
|
-0.0258 |
1.4866 |
1.2282 |
| H9 |
-1.5326 |
0.7662 |
-1.3100 |
|
1.5235 |
0.7884 |
-1.3074 |
| H10 |
-2.2302 |
1.1438 |
0.2695 |
|
2.2100 |
1.1815 |
0.2732 |
| H11 |
-1.8404 |
-1.4807 |
-0.4928 |
|
1.8663 |
-1.4509 |
-0.4835 |
| H12 |
-1.5210 |
-0.9916 |
1.1821 |
|
1.5338 |
-0.9632 |
1.1892 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5191 |
2.3841 |
2.2935 |
1.3573 |
1.1938 |
2.1516 |
2.1217 |
2.8547 |
3.3273 |
3.1365 |
2.8523 |
| C2 |
1.5191 |
|
1.5254 |
2.3615 |
2.3468 |
2.4453 |
1.0854 |
1.0916 |
2.1607 |
2.2055 |
3.3056 |
2.8366 |
| C3 |
2.3841 |
1.5254 |
|
1.5289 |
2.3589 |
3.5388 |
2.2201 |
2.1812 |
1.0897 |
1.0872 |
2.2059 |
2.1824 |
| C4 |
2.2935 |
2.3615 |
1.5289 |
|
1.4342 |
3.4311 |
3.3146 |
2.8379 |
2.1593 |
2.1879 |
1.0861 |
1.0915 |
| O5 |
1.3573 |
2.3468 |
2.3589 |
1.4342 |
| 2.2380 |
3.1952 |
2.9136 |
2.8171 |
3.2898 |
2.0460 |
2.0610 |
| O6 |
1.1938 |
2.4453 |
3.5388 |
3.4311 |
2.2380 |
| 2.7146 |
2.8799 |
3.8926 |
4.4724 |
4.1955 |
3.9276 |
| H7 |
2.1516 |
1.0854 |
2.2201 |
3.3146 |
3.1952 |
2.7146 |
| 1.7636 |
2.4379 |
2.8050 |
4.1407 |
3.8948 |
| H8 |
2.1217 |
1.0916 |
2.1812 |
2.8379 |
2.9136 |
2.8799 |
1.7636 |
| 3.0523 |
2.4503 |
3.8909 |
2.9043 |
| H9 |
2.8547 |
2.1607 |
1.0897 |
2.1593 |
2.8171 |
3.8926 |
2.4379 |
3.0523 |
| 1.7675 |
2.4106 |
3.0497 |
| H10 |
3.3273 |
2.2055 |
1.0872 |
2.1879 |
3.2898 |
4.4724 |
2.8050 |
2.4503 |
1.7675 |
| 2.7606 |
2.4282 |
| H11 |
3.1365 |
3.3056 |
2.2059 |
1.0861 |
2.0460 |
4.1955 |
4.1407 |
3.8909 |
2.4106 |
2.7606 |
| 1.7738 |
| H12 |
2.8523 |
2.8366 |
2.1824 |
1.0915 |
2.0610 |
3.9276 |
3.8948 |
2.9043 |
3.0497 |
2.4282 |
1.7738 |
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Maximum atom distance is 4.4724Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.089 |
|
C1 |
O5 |
C4 |
110.463 |
|
C2 |
C1 |
O5 |
109.225 |
|
C2 |
C1 |
O6 |
128.274 |
|
C2 |
C3 |
C4 |
101.284 |
|
C3 |
C4 |
O5 |
105.475 |
|
O5 |
C1 |
O6 |
122.500 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.296 |
|
C1 |
C2 |
H8 |
107.596 |
|
C2 |
C3 |
H9 |
110.319 |
|
C2 |
C3 |
H10 |
114.124 |
|
C3 |
C2 |
H7 |
115.473 |
|
C3 |
C2 |
H8 |
111.849 |
|
C3 |
C4 |
H11 |
113.965 |
|
C3 |
C4 |
H12 |
111.697 |
|
C4 |
C3 |
H9 |
109.967 |
|
C4 |
C3 |
H10 |
112.412 |
|
O5 |
C4 |
H11 |
107.749 |
|
O5 |
C4 |
H12 |
108.614 |
|
H7 |
C2 |
H8 |
108.216 |
|
H9 |
C3 |
H10 |
108.570 |
|
H11 |
C4 |
H12 |
109.093 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.