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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
M06-2X/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8837 |
-0.0041 |
0.0033 |
|
0.8837 |
0.0079 |
0.0056 |
| C2 |
-0.0287 |
1.2016 |
0.1783 |
|
-0.0456 |
1.2015 |
0.1756 |
| C3 |
-1.3943 |
0.6634 |
-0.2350 |
|
-1.4026 |
0.6438 |
-0.2401 |
| C4 |
-1.2581 |
-0.8147 |
0.1394 |
|
-1.2472 |
-0.8315 |
0.1379 |
| O5 |
0.1249 |
-1.1272 |
-0.0510 |
|
0.1403 |
-1.1255 |
-0.0482 |
| O6 |
2.0705 |
-0.0271 |
-0.0737 |
|
2.0708 |
0.0010 |
-0.0683 |
| H7 |
0.3433 |
2.0411 |
-0.4051 |
|
0.3165 |
2.0447 |
-0.4087 |
| H8 |
-0.0047 |
1.4864 |
1.2346 |
|
-0.0282 |
1.4889 |
1.2312 |
| H9 |
-1.5305 |
0.7642 |
-1.3137 |
|
-1.5373 |
0.7404 |
-1.3194 |
| H10 |
-2.2335 |
1.1448 |
0.2656 |
|
-2.2496 |
1.1148 |
0.2572 |
| H11 |
-1.8399 |
-1.4877 |
-0.4877 |
|
-1.8181 |
-1.5137 |
-0.4891 |
| H12 |
-1.5126 |
-0.9919 |
1.1884 |
|
-1.5021 |
-1.0098 |
1.1867 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5222 |
2.3858 |
2.2941 |
1.3565 |
1.1895 |
2.1544 |
2.1277 |
2.8554 |
3.3325 |
3.1400 |
2.8501 |
| C2 |
1.5222 |
|
1.5249 |
2.3618 |
2.3451 |
2.4454 |
1.0879 |
1.0943 |
2.1616 |
2.2072 |
3.3100 |
2.8344 |
| C3 |
2.3858 |
1.5249 |
|
1.5309 |
2.3554 |
3.5366 |
2.2240 |
2.1836 |
1.0919 |
1.0892 |
2.2113 |
2.1864 |
| C4 |
2.2941 |
2.3618 |
1.5309 |
|
1.4305 |
3.4271 |
3.3191 |
2.8400 |
2.1630 |
2.1925 |
1.0884 |
1.0939 |
| O5 |
1.3565 |
2.3451 |
2.3554 |
1.4305 |
| 2.2352 |
3.1954 |
2.9155 |
2.8128 |
3.2900 |
2.0447 |
2.0581 |
| O6 |
1.1895 |
2.4454 |
3.5366 |
3.4271 |
2.2352 |
| 2.7148 |
2.8825 |
3.8898 |
4.4735 |
4.1947 |
3.9195 |
| H7 |
2.1544 |
1.0879 |
2.2240 |
3.3191 |
3.1954 |
2.7148 |
| 1.7656 |
2.4428 |
2.8094 |
4.1503 |
3.8965 |
| H8 |
2.1277 |
1.0943 |
2.1836 |
2.8400 |
2.9155 |
2.8825 |
1.7656 |
| 3.0567 |
2.4542 |
3.8961 |
2.9014 |
| H9 |
2.8554 |
2.1616 |
1.0919 |
2.1630 |
2.8128 |
3.8898 |
2.4428 |
3.0567 |
| 1.7701 |
2.4185 |
3.0569 |
| H10 |
3.3325 |
2.2072 |
1.0892 |
2.1925 |
3.2900 |
4.4735 |
2.8094 |
2.4542 |
1.7701 |
| 2.7663 |
2.4366 |
| H11 |
3.1400 |
3.3100 |
2.2113 |
1.0884 |
2.0447 |
4.1947 |
4.1503 |
3.8961 |
2.4185 |
2.7663 |
| 1.7782 |
| H12 |
2.8501 |
2.8344 |
2.1864 |
1.0939 |
2.0581 |
3.9195 |
3.8965 |
2.9014 |
3.0569 |
2.4366 |
1.7782 |
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Maximum atom distance is 4.4735Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.069 |
|
C1 |
O5 |
C4 |
110.772 |
|
C2 |
C1 |
O5 |
108.968 |
|
C2 |
C1 |
O6 |
128.377 |
|
C2 |
C3 |
C4 |
101.230 |
|
C3 |
C4 |
O5 |
105.331 |
|
O5 |
C1 |
O6 |
122.654 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.155 |
|
C1 |
C2 |
H8 |
107.698 |
|
C2 |
C3 |
H9 |
110.296 |
|
C2 |
C3 |
H10 |
114.167 |
|
C3 |
C2 |
H7 |
115.673 |
|
C3 |
C2 |
H8 |
111.913 |
|
C3 |
C4 |
H11 |
114.113 |
|
C3 |
C4 |
H12 |
111.728 |
|
C4 |
C3 |
H9 |
109.986 |
|
C4 |
C3 |
H10 |
112.515 |
|
O5 |
C4 |
H11 |
107.758 |
|
O5 |
C4 |
H12 |
108.497 |
|
H7 |
C2 |
H8 |
108.015 |
|
H9 |
C3 |
H10 |
108.489 |
|
H11 |
C4 |
H12 |
109.144 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.