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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
TPSSh/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8886 |
0.0021 |
0.0044 |
|
-0.8885 |
-0.0126 |
0.0018 |
| C2 |
-0.0310 |
1.2087 |
0.1739 |
|
0.0105 |
1.2094 |
0.1712 |
| C3 |
-1.4049 |
0.6659 |
-0.2260 |
|
1.3943 |
0.6886 |
-0.2236 |
| C4 |
-1.2656 |
-0.8224 |
0.1296 |
|
1.2787 |
-0.8010 |
0.1352 |
| O5 |
0.1302 |
-1.1343 |
-0.0421 |
|
-0.1113 |
-1.1364 |
-0.0398 |
| O6 |
2.0850 |
-0.0269 |
-0.0753 |
|
-2.0840 |
-0.0616 |
-0.0812 |
| H7 |
0.3302 |
2.0478 |
-0.4214 |
|
-0.3629 |
2.0411 |
-0.4271 |
| H8 |
0.0005 |
1.5086 |
1.2281 |
|
-0.0291 |
1.5112 |
1.2245 |
| H9 |
-1.5606 |
0.7809 |
-1.3029 |
|
1.5513 |
0.8037 |
-1.3003 |
| H10 |
-2.2404 |
1.1399 |
0.2932 |
|
2.2204 |
1.1775 |
0.2969 |
| H11 |
-1.8335 |
-1.4900 |
-0.5210 |
|
1.8594 |
-1.4606 |
-0.5123 |
| H12 |
-1.5397 |
-1.0236 |
1.1721 |
|
1.5531 |
-0.9952 |
1.1789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5265 |
2.3987 |
2.3100 |
1.3670 |
1.1994 |
2.1629 |
2.1344 |
2.8834 |
3.3419 |
3.1483 |
2.8831 |
| C2 |
1.5265 |
|
1.5303 |
2.3772 |
2.3584 |
2.4630 |
1.0904 |
1.0965 |
2.1688 |
2.2137 |
3.3188 |
2.8733 |
| C3 |
2.3987 |
1.5303 |
|
1.5365 |
2.3730 |
3.5612 |
2.2267 |
2.1908 |
1.0942 |
1.0919 |
2.2178 |
2.1971 |
| C4 |
2.3100 |
2.3772 |
1.5365 |
|
1.4406 |
3.4498 |
3.3299 |
2.8711 |
2.1702 |
2.1971 |
1.0916 |
1.0966 |
| O5 |
1.3670 |
2.3584 |
2.3730 |
1.4406 |
| 2.2469 |
3.2108 |
2.9351 |
2.8490 |
3.3021 |
2.0523 |
2.0677 |
| O6 |
1.1994 |
2.4630 |
3.5612 |
3.4498 |
2.2469 |
| 2.7392 |
2.8986 |
3.9306 |
4.4951 |
4.2064 |
3.9608 |
| H7 |
2.1629 |
1.0904 |
2.2267 |
3.3299 |
3.2108 |
2.7392 |
| 1.7664 |
2.4408 |
2.8184 |
4.1482 |
3.9331 |
| H8 |
2.1344 |
1.0965 |
2.1908 |
2.8711 |
2.9351 |
2.8986 |
1.7664 |
| 3.0615 |
2.4560 |
3.9262 |
2.9644 |
| H9 |
2.8834 |
2.1688 |
1.0942 |
2.1702 |
2.8490 |
3.9306 |
2.4408 |
3.0615 |
| 1.7716 |
2.4172 |
3.0631 |
| H10 |
3.3419 |
2.2137 |
1.0919 |
2.1971 |
3.3021 |
4.4951 |
2.8184 |
2.4560 |
1.7716 |
| 2.7829 |
2.4380 |
| H11 |
3.1483 |
3.3188 |
2.2178 |
1.0916 |
2.0523 |
4.2064 |
4.1482 |
3.9262 |
2.4172 |
2.7829 |
| 1.7806 |
| H12 |
2.8831 |
2.8733 |
2.1971 |
1.0966 |
2.0677 |
3.9608 |
3.9331 |
2.9644 |
3.0631 |
2.4380 |
1.7806 |
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Maximum atom distance is 4.4951Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.382 |
|
C1 |
O5 |
C4 |
110.701 |
|
C2 |
C1 |
O5 |
109.067 |
|
C2 |
C1 |
O6 |
128.857 |
|
C2 |
C3 |
C4 |
101.637 |
|
C3 |
C4 |
O5 |
105.662 |
|
O5 |
C1 |
O6 |
122.075 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.368 |
|
C1 |
C2 |
H8 |
107.796 |
|
C2 |
C3 |
H9 |
110.348 |
|
C2 |
C3 |
H10 |
114.124 |
|
C3 |
C2 |
H7 |
115.322 |
|
C3 |
C2 |
H8 |
111.970 |
|
C3 |
C4 |
H11 |
114.038 |
|
C3 |
C4 |
H12 |
112.034 |
|
C4 |
C3 |
H9 |
110.030 |
|
C4 |
C3 |
H10 |
112.316 |
|
O5 |
C4 |
H11 |
107.494 |
|
O5 |
C4 |
H12 |
108.406 |
|
H7 |
C2 |
H8 |
107.748 |
|
H9 |
C3 |
H10 |
108.267 |
|
H11 |
C4 |
H12 |
108.928 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.