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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
B1B95/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8804 |
-0.0019 |
0.0039 |
|
0.8803 |
0.0100 |
0.0062 |
| C2 |
-0.0305 |
1.1979 |
0.1787 |
|
-0.0471 |
1.1978 |
0.1763 |
| C3 |
-1.3917 |
0.6622 |
-0.2332 |
|
-1.3999 |
0.6429 |
-0.2383 |
| C4 |
-1.2576 |
-0.8129 |
0.1346 |
|
-1.2469 |
-0.8295 |
0.1328 |
| O5 |
0.1239 |
-1.1258 |
-0.0455 |
|
0.1392 |
-1.1241 |
-0.0430 |
| O6 |
2.0747 |
-0.0277 |
-0.0759 |
|
2.0751 |
0.0002 |
-0.0702 |
| H7 |
0.3377 |
2.0411 |
-0.4037 |
|
0.3113 |
2.0447 |
-0.4067 |
| H8 |
-0.0060 |
1.4866 |
1.2348 |
|
-0.0295 |
1.4887 |
1.2319 |
| H9 |
-1.5309 |
0.7684 |
-1.3117 |
|
-1.5376 |
0.7452 |
-1.3174 |
| H10 |
-2.2325 |
1.1427 |
0.2677 |
|
-2.2485 |
1.1130 |
0.2594 |
| H11 |
-1.8361 |
-1.4842 |
-0.4995 |
|
-1.8145 |
-1.5098 |
-0.5016 |
| H12 |
-1.5243 |
-0.9989 |
1.1800 |
|
-1.5139 |
-1.0171 |
1.1778 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5165 |
2.3790 |
2.2904 |
1.3557 |
1.1972 |
2.1528 |
2.1252 |
2.8529 |
3.3272 |
3.1353 |
2.8566 |
| C2 |
1.5165 |
|
1.5197 |
2.3561 |
2.3396 |
2.4492 |
1.0889 |
1.0951 |
2.1581 |
2.2045 |
3.3036 |
2.8390 |
| C3 |
2.3790 |
1.5197 |
|
1.5262 |
2.3514 |
3.5378 |
2.2184 |
2.1805 |
1.0927 |
1.0904 |
2.2080 |
2.1850 |
| C4 |
2.2904 |
2.3561 |
1.5262 |
|
1.4278 |
3.4300 |
3.3136 |
2.8398 |
2.1604 |
2.1892 |
1.0897 |
1.0948 |
| O5 |
1.3557 |
2.3396 |
2.3514 |
1.4278 |
| 2.2388 |
3.1943 |
2.9121 |
2.8160 |
3.2859 |
2.0435 |
2.0578 |
| O6 |
1.1972 |
2.4492 |
3.5378 |
3.4300 |
2.2388 |
| 2.7211 |
2.8879 |
3.8938 |
4.4766 |
4.1946 |
3.9336 |
| H7 |
2.1528 |
1.0889 |
2.2184 |
3.3136 |
3.1943 |
2.7211 |
| 1.7636 |
2.4365 |
2.8043 |
4.1428 |
3.9009 |
| H8 |
2.1252 |
1.0951 |
2.1805 |
2.8398 |
2.9121 |
2.8879 |
1.7636 |
| 3.0538 |
2.4517 |
3.8964 |
2.9130 |
| H9 |
2.8529 |
2.1581 |
1.0927 |
2.1604 |
2.8160 |
3.8938 |
2.4365 |
3.0538 |
| 1.7683 |
2.4139 |
3.0549 |
| H10 |
3.3272 |
2.2045 |
1.0904 |
2.1892 |
3.2859 |
4.4766 |
2.8043 |
2.4517 |
1.7683 |
| 2.7652 |
2.4332 |
| H11 |
3.1353 |
3.3036 |
2.2080 |
1.0897 |
2.0435 |
4.1946 |
4.1428 |
3.8964 |
2.4139 |
2.7652 |
| 1.7758 |
| H12 |
2.8566 |
2.8390 |
2.1850 |
1.0948 |
2.0578 |
3.9336 |
3.9009 |
2.9130 |
3.0549 |
2.4332 |
1.7758 |
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Maximum atom distance is 4.4766Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.170 |
|
C1 |
O5 |
C4 |
110.710 |
|
C2 |
C1 |
O5 |
108.960 |
|
C2 |
C1 |
O6 |
128.602 |
|
C2 |
C3 |
C4 |
101.343 |
|
C3 |
C4 |
O5 |
105.452 |
|
O5 |
C1 |
O6 |
122.437 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.356 |
|
C1 |
C2 |
H8 |
107.837 |
|
C2 |
C3 |
H9 |
110.332 |
|
C2 |
C3 |
H10 |
114.259 |
|
C3 |
C2 |
H7 |
115.524 |
|
C3 |
C2 |
H8 |
111.981 |
|
C3 |
C4 |
H11 |
114.112 |
|
C3 |
C4 |
H12 |
111.896 |
|
C4 |
C3 |
H9 |
110.061 |
|
C4 |
C3 |
H10 |
112.518 |
|
O5 |
C4 |
H11 |
107.774 |
|
O5 |
C4 |
H12 |
108.599 |
|
H7 |
C2 |
H8 |
107.707 |
|
H9 |
C3 |
H10 |
108.202 |
|
H11 |
C4 |
H12 |
108.762 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.