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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
CISD/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9010 |
-0.0015 |
0.0050 |
|
0.9010 |
0.0100 |
0.0073 |
| C2 |
-0.0209 |
1.2148 |
0.1875 |
|
-0.0368 |
1.2148 |
0.1854 |
| C3 |
-1.4019 |
0.6807 |
-0.2443 |
|
-1.4098 |
0.6624 |
-0.2490 |
| C4 |
-1.3016 |
-0.8188 |
0.1394 |
|
-1.2915 |
-0.8350 |
0.1375 |
| O5 |
0.1205 |
-1.1529 |
-0.0447 |
|
0.1353 |
-1.1513 |
-0.0424 |
| O6 |
2.1063 |
-0.0345 |
-0.0772 |
|
2.1068 |
-0.0079 |
-0.0718 |
| H7 |
0.3446 |
2.0507 |
-0.4022 |
|
0.3196 |
2.0542 |
-0.4048 |
| H8 |
-0.0175 |
1.4959 |
1.2430 |
|
-0.0397 |
1.4977 |
1.2404 |
| H9 |
-1.5158 |
0.7777 |
-1.3236 |
|
-1.5222 |
0.7561 |
-1.3288 |
| H10 |
-2.2338 |
1.1755 |
0.2506 |
|
-2.2492 |
1.1475 |
0.2429 |
| H11 |
-1.8817 |
-1.4738 |
-0.5018 |
|
-1.8616 |
-1.4985 |
-0.5041 |
| H12 |
-1.5702 |
-0.9778 |
1.1830 |
|
-1.5607 |
-0.9957 |
1.1807 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5371 |
2.4147 |
2.3532 |
1.3919 |
1.2085 |
2.1649 |
2.1491 |
2.8659 |
3.3575 |
3.1888 |
2.9065 |
| C2 |
1.5371 |
|
1.5424 |
2.4038 |
2.3833 |
2.4811 |
1.0863 |
1.0923 |
2.1701 |
2.2141 |
3.3417 |
2.8634 |
| C3 |
2.4147 |
1.5424 |
|
1.5510 |
2.3916 |
3.5842 |
2.2253 |
2.1894 |
1.0896 |
1.0871 |
2.2223 |
2.1946 |
| C4 |
2.3532 |
2.4038 |
1.5510 |
|
1.4724 |
3.5037 |
3.3522 |
2.8679 |
2.1760 |
2.2042 |
1.0848 |
1.0893 |
| O5 |
1.3919 |
2.3833 |
2.3916 |
1.4724 |
| 2.2793 |
3.2312 |
2.9485 |
2.8356 |
3.3244 |
2.0787 |
2.0968 |
| O6 |
1.2085 |
2.4811 |
3.5842 |
3.5037 |
2.2793 |
| 2.7491 |
2.9319 |
3.9158 |
4.5175 |
4.2610 |
3.9993 |
| H7 |
2.1649 |
1.0863 |
2.2253 |
3.3522 |
3.2312 |
2.7491 |
| 1.7736 |
2.4353 |
2.8000 |
4.1700 |
3.9181 |
| H8 |
2.1491 |
1.0923 |
2.1894 |
2.8679 |
2.9485 |
2.9319 |
1.7736 |
| 3.0575 |
2.4494 |
3.9165 |
2.9213 |
| H9 |
2.8659 |
2.1701 |
1.0896 |
2.1760 |
2.8356 |
3.9158 |
2.4353 |
3.0575 |
| 1.7753 |
2.4246 |
3.0607 |
| H10 |
3.3575 |
2.2141 |
1.0871 |
2.2042 |
3.3244 |
4.5175 |
2.8000 |
2.4494 |
1.7753 |
| 2.7765 |
2.4386 |
| H11 |
3.1888 |
3.3417 |
2.2223 |
1.0848 |
2.0787 |
4.2610 |
4.1700 |
3.9165 |
2.4246 |
2.7765 |
| 1.7837 |
| H12 |
2.9065 |
2.8634 |
2.1946 |
1.0893 |
2.0968 |
3.9993 |
3.9181 |
2.9213 |
3.0607 |
2.4386 |
1.7837 |
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Maximum atom distance is 4.5175Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.283 |
|
C1 |
O5 |
C4 |
110.453 |
|
C2 |
C1 |
O5 |
108.814 |
|
C2 |
C1 |
O6 |
128.896 |
|
C2 |
C3 |
C4 |
101.984 |
|
C3 |
C4 |
O5 |
104.530 |
|
O5 |
C1 |
O6 |
122.287 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.037 |
|
C1 |
C2 |
H8 |
108.452 |
|
C2 |
C3 |
H9 |
109.885 |
|
C2 |
C3 |
H10 |
113.583 |
|
C3 |
C2 |
H7 |
114.567 |
|
C3 |
C2 |
H8 |
111.251 |
|
C3 |
C4 |
H11 |
113.764 |
|
C3 |
C4 |
H12 |
111.235 |
|
C4 |
C3 |
H9 |
109.746 |
|
C4 |
C3 |
H10 |
112.142 |
|
O5 |
C4 |
H11 |
107.796 |
|
O5 |
C4 |
H12 |
108.954 |
|
H7 |
C2 |
H8 |
108.995 |
|
H9 |
C3 |
H10 |
109.292 |
|
H11 |
C4 |
H12 |
110.259 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.