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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
MP2=FULL/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8841 |
-0.0012 |
0.0067 |
|
0.8841 |
0.0105 |
0.0091 |
| C2 |
-0.0362 |
1.2014 |
0.1959 |
|
-0.0526 |
1.2012 |
0.1934 |
| C3 |
-1.3906 |
0.6641 |
-0.2597 |
|
-1.3985 |
0.6452 |
-0.2648 |
| C4 |
-1.2646 |
-0.8069 |
0.1485 |
|
-1.2543 |
-0.8232 |
0.1467 |
| O5 |
0.1211 |
-1.1409 |
-0.0503 |
|
0.1362 |
-1.1393 |
-0.0476 |
| O6 |
2.0863 |
-0.0238 |
-0.0824 |
|
2.0867 |
0.0036 |
-0.0767 |
| H7 |
0.3488 |
2.0675 |
-0.3578 |
|
0.3224 |
2.0712 |
-0.3610 |
| H8 |
-0.0407 |
1.4541 |
1.2706 |
|
-0.0634 |
1.4560 |
1.2676 |
| H9 |
-1.4811 |
0.7411 |
-1.3552 |
|
-1.4870 |
0.7188 |
-1.3607 |
| H10 |
-2.2578 |
1.1586 |
0.2008 |
|
-2.2734 |
1.1290 |
0.1924 |
| H11 |
-1.8663 |
-1.4963 |
-0.4589 |
|
-1.8451 |
-1.5217 |
-0.4610 |
| H12 |
-1.5184 |
-0.9526 |
1.2135 |
|
-1.5090 |
-0.9702 |
1.2113 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5261 |
2.3849 |
2.2992 |
1.3728 |
1.2057 |
2.1677 |
2.1379 |
2.8284 |
3.3547 |
3.1650 |
2.8520 |
| C2 |
1.5261 |
|
1.5266 |
2.3547 |
2.3604 |
2.4665 |
1.0977 |
1.1040 |
2.1692 |
2.2219 |
3.3250 |
2.8057 |
| C3 |
2.3849 |
1.5266 |
|
1.5318 |
2.3637 |
3.5487 |
2.2370 |
2.1882 |
1.1019 |
1.0993 |
2.2212 |
2.1910 |
| C4 |
2.2992 |
2.3547 |
1.5318 |
|
1.4392 |
3.4490 |
3.3349 |
2.8053 |
2.1689 |
2.2028 |
1.0983 |
1.1045 |
| O5 |
1.3728 |
2.3604 |
2.3637 |
1.4392 |
| 2.2608 |
3.2311 |
2.9163 |
2.7949 |
3.3180 |
2.0598 |
2.0785 |
| O6 |
1.2057 |
2.4665 |
3.5487 |
3.4490 |
2.2608 |
| 2.7329 |
2.9222 |
3.8641 |
4.5110 |
4.2348 |
3.9416 |
| H7 |
2.1677 |
1.0977 |
2.2370 |
3.3349 |
3.2311 |
2.7329 |
| 1.7832 |
2.4703 |
2.8164 |
4.1974 |
3.8828 |
| H8 |
2.1379 |
1.1040 |
2.1882 |
2.8053 |
2.9163 |
2.9222 |
1.7832 |
| 3.0786 |
2.4793 |
3.8768 |
2.8247 |
| H9 |
2.8284 |
2.1692 |
1.1019 |
2.1689 |
2.7949 |
3.8641 |
2.4703 |
3.0786 |
| 1.7885 |
2.4408 |
3.0770 |
| H10 |
3.3547 |
2.2219 |
1.0993 |
2.2028 |
3.3180 |
4.5110 |
2.8164 |
2.4793 |
1.7885 |
| 2.7635 |
2.4554 |
| H11 |
3.1650 |
3.3250 |
2.2212 |
1.0983 |
2.0598 |
4.2348 |
4.1974 |
3.8768 |
2.4408 |
2.7635 |
| 1.7927 |
| H12 |
2.8520 |
2.8057 |
2.1910 |
1.1045 |
2.0785 |
3.9416 |
3.8828 |
2.8247 |
3.0770 |
2.4554 |
1.7927 |
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Maximum atom distance is 4.5110Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
102.750 |
|
C1 |
O5 |
C4 |
109.683 |
|
C2 |
C1 |
O5 |
108.913 |
|
C2 |
C1 |
O6 |
128.702 |
|
C2 |
C3 |
C4 |
100.690 |
|
C3 |
C4 |
O5 |
105.380 |
|
O5 |
C1 |
O6 |
122.385 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.345 |
|
C1 |
C2 |
H8 |
107.670 |
|
C2 |
C3 |
H9 |
110.182 |
|
C2 |
C3 |
H10 |
114.614 |
|
C3 |
C2 |
H7 |
115.994 |
|
C3 |
C2 |
H8 |
111.562 |
|
C3 |
C4 |
H11 |
114.230 |
|
C3 |
C4 |
H12 |
111.392 |
|
C4 |
C3 |
H9 |
109.799 |
|
C4 |
C3 |
H10 |
112.652 |
|
O5 |
C4 |
H11 |
107.782 |
|
O5 |
C4 |
H12 |
108.891 |
|
H7 |
C2 |
H8 |
108.170 |
|
H9 |
C3 |
H10 |
108.680 |
|
H11 |
C4 |
H12 |
108.943 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.