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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/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8895 |
-0.0016 |
0.0033 |
|
0.8894 |
0.0105 |
0.0057 |
| C2 |
-0.0268 |
1.2094 |
0.1691 |
|
-0.0437 |
1.2093 |
0.1667 |
| C3 |
-1.4065 |
0.6692 |
-0.2194 |
|
-1.4149 |
0.6497 |
-0.2243 |
| C4 |
-1.2695 |
-0.8227 |
0.1275 |
|
-1.2585 |
-0.8396 |
0.1258 |
| O5 |
0.1272 |
-1.1350 |
-0.0434 |
|
0.1427 |
-1.1333 |
-0.0409 |
| O6 |
2.0891 |
-0.0289 |
-0.0720 |
|
2.0894 |
-0.0007 |
-0.0665 |
| H7 |
0.3341 |
2.0426 |
-0.4375 |
|
0.3076 |
2.0461 |
-0.4405 |
| H8 |
0.0131 |
1.5232 |
1.2202 |
|
-0.0108 |
1.5256 |
1.2174 |
| H9 |
-1.5750 |
0.7921 |
-1.2947 |
|
-1.5821 |
0.7682 |
-1.3003 |
| H10 |
-2.2369 |
1.1440 |
0.3101 |
|
-2.2530 |
1.1142 |
0.3021 |
| H11 |
-1.8394 |
-1.4860 |
-0.5269 |
|
-1.8177 |
-1.5118 |
-0.5289 |
| H12 |
-1.5462 |
-1.0306 |
1.1687 |
|
-1.5351 |
-1.0493 |
1.1666 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5276 |
2.4024 |
2.3132 |
1.3667 |
1.2022 |
2.1636 |
2.1387 |
2.8963 |
3.3438 |
3.1515 |
2.8895 |
| C2 |
1.5276 |
|
1.5318 |
2.3823 |
2.3591 |
2.4635 |
1.0919 |
1.0977 |
2.1711 |
2.2155 |
3.3219 |
2.8854 |
| C3 |
2.4024 |
1.5318 |
|
1.5378 |
2.3746 |
3.5677 |
2.2279 |
2.1948 |
1.0953 |
1.0933 |
2.2196 |
2.1990 |
| C4 |
2.3132 |
2.3823 |
1.5378 |
|
1.4414 |
3.4568 |
3.3318 |
2.8883 |
2.1734 |
2.1994 |
1.0923 |
1.0971 |
| O5 |
1.3667 |
2.3591 |
2.3746 |
1.4414 |
| 2.2523 |
3.2086 |
2.9455 |
2.8595 |
3.3027 |
2.0554 |
2.0689 |
| O6 |
1.2022 |
2.4635 |
3.5677 |
3.4568 |
2.2523 |
| 2.7394 |
2.8963 |
3.9489 |
4.4984 |
4.2146 |
3.9696 |
| H7 |
2.1636 |
1.0919 |
2.2279 |
3.3318 |
3.2086 |
2.7394 |
| 1.7666 |
2.4378 |
2.8242 |
4.1453 |
3.9446 |
| H8 |
2.1387 |
1.0977 |
2.1948 |
2.8883 |
2.9455 |
2.8963 |
1.7666 |
| 3.0629 |
2.4565 |
3.9420 |
2.9927 |
| H9 |
2.8963 |
2.1711 |
1.0953 |
2.1734 |
2.8595 |
3.9489 |
2.4378 |
3.0629 |
| 1.7713 |
2.4185 |
3.0645 |
| H10 |
3.3438 |
2.2155 |
1.0933 |
2.1994 |
3.3027 |
4.4984 |
2.8242 |
2.4565 |
1.7713 |
| 2.7885 |
2.4379 |
| H11 |
3.1515 |
3.3219 |
2.2196 |
1.0923 |
2.0554 |
4.2146 |
4.1453 |
3.9420 |
2.4185 |
2.7885 |
| 1.7800 |
| H12 |
2.8895 |
2.8854 |
2.1990 |
1.0971 |
2.0689 |
3.9696 |
3.9446 |
2.9927 |
3.0645 |
2.4379 |
1.7800 |
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Maximum atom distance is 4.4984Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.485 |
|
C1 |
O5 |
C4 |
110.899 |
|
C2 |
C1 |
O5 |
109.062 |
|
C2 |
C1 |
O6 |
128.560 |
|
C2 |
C3 |
C4 |
101.809 |
|
C3 |
C4 |
O5 |
105.653 |
|
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 |
110.261 |
|
C1 |
C2 |
H8 |
107.981 |
|
C2 |
C3 |
H9 |
110.358 |
|
C2 |
C3 |
H10 |
114.086 |
|
C3 |
C2 |
H7 |
115.210 |
|
C3 |
C2 |
H8 |
112.110 |
|
C3 |
C4 |
H11 |
114.043 |
|
C3 |
C4 |
H12 |
112.051 |
|
C4 |
C3 |
H9 |
110.121 |
|
C4 |
C3 |
H10 |
112.320 |
|
O5 |
C4 |
H11 |
107.640 |
|
O5 |
C4 |
H12 |
108.413 |
|
H7 |
C2 |
H8 |
107.568 |
|
H9 |
C3 |
H10 |
108.057 |
|
H11 |
C4 |
H12 |
108.778 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.