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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
B97D3/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8938 |
0.0007 |
0.0035 |
|
0.8937 |
0.0125 |
0.0058 |
| C2 |
-0.0311 |
1.2083 |
0.1746 |
|
-0.0475 |
1.2081 |
0.1721 |
| C3 |
-1.4060 |
0.6692 |
-0.2284 |
|
-1.4141 |
0.6502 |
-0.2334 |
| C4 |
-1.2742 |
-0.8189 |
0.1329 |
|
-1.2636 |
-0.8354 |
0.1312 |
| O5 |
0.1275 |
-1.1428 |
-0.0460 |
|
0.1427 |
-1.1411 |
-0.0435 |
| O6 |
2.0925 |
-0.0254 |
-0.0736 |
|
2.0929 |
0.0020 |
-0.0681 |
| H7 |
0.3335 |
2.0515 |
-0.4181 |
|
0.3076 |
2.0549 |
-0.4212 |
| H8 |
-0.0001 |
1.5085 |
1.2320 |
|
-0.0232 |
1.5107 |
1.2291 |
| H9 |
-1.5567 |
0.7825 |
-1.3093 |
|
-1.5633 |
0.7594 |
-1.3149 |
| H10 |
-2.2449 |
1.1504 |
0.2856 |
|
-2.2605 |
1.1213 |
0.2774 |
| H11 |
-1.8494 |
-1.4908 |
-0.5104 |
|
-1.8282 |
-1.5160 |
-0.5123 |
| H12 |
-1.5383 |
-1.0121 |
1.1824 |
|
-1.5280 |
-1.0299 |
1.1803 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5307 |
2.4062 |
2.3214 |
1.3774 |
1.2015 |
2.1673 |
2.1405 |
2.8878 |
3.3545 |
3.1645 |
2.8863 |
| C2 |
1.5307 |
|
1.5308 |
2.3784 |
2.3667 |
2.4685 |
1.0932 |
1.0997 |
2.1704 |
2.2173 |
3.3258 |
2.8666 |
| C3 |
2.4062 |
1.5308 |
|
1.5371 |
2.3808 |
3.5702 |
2.2299 |
2.1941 |
1.0972 |
1.0952 |
2.2230 |
2.1987 |
| C4 |
2.3214 |
2.3784 |
1.5371 |
|
1.4497 |
3.4651 |
3.3358 |
2.8719 |
2.1736 |
2.2008 |
1.0937 |
1.0992 |
| O5 |
1.3774 |
2.3667 |
2.3808 |
1.4497 |
| 2.2606 |
3.2224 |
2.9460 |
2.8529 |
3.3161 |
2.0603 |
2.0739 |
| O6 |
1.2015 |
2.4685 |
3.5702 |
3.4651 |
2.2606 |
| 2.7434 |
2.9046 |
3.9365 |
4.5083 |
4.2281 |
3.9666 |
| H7 |
2.1673 |
1.0932 |
2.2299 |
3.3358 |
3.2224 |
2.7434 |
| 1.7689 |
2.4449 |
2.8205 |
4.1619 |
3.9307 |
| H8 |
2.1405 |
1.0997 |
2.1941 |
2.8719 |
2.9460 |
2.9046 |
1.7689 |
| 3.0673 |
2.4623 |
3.9308 |
2.9532 |
| H9 |
2.8878 |
2.1704 |
1.0972 |
2.1736 |
2.8529 |
3.9365 |
2.4449 |
3.0673 |
| 1.7756 |
2.4273 |
3.0707 |
| H10 |
3.3545 |
2.2173 |
1.0952 |
2.2008 |
3.3161 |
4.5083 |
2.8205 |
2.4623 |
1.7756 |
| 2.7867 |
2.4453 |
| H11 |
3.1645 |
3.3258 |
2.2230 |
1.0937 |
2.0603 |
4.2281 |
4.1619 |
3.9308 |
2.4273 |
2.7867 |
| 1.7864 |
| H12 |
2.8863 |
2.8666 |
2.1987 |
1.0992 |
2.0739 |
3.9666 |
3.9307 |
2.9532 |
3.0707 |
2.4453 |
1.7864 |
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Maximum atom distance is 4.5083Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.618 |
|
C1 |
O5 |
C4 |
110.368 |
|
C2 |
C1 |
O5 |
108.832 |
|
C2 |
C1 |
O6 |
128.842 |
|
C2 |
C3 |
C4 |
101.655 |
|
C3 |
C4 |
O5 |
105.675 |
|
O5 |
C1 |
O6 |
122.325 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.265 |
|
C1 |
C2 |
H8 |
107.805 |
|
C2 |
C3 |
H9 |
110.262 |
|
C2 |
C3 |
H10 |
114.182 |
|
C3 |
C2 |
H7 |
115.370 |
|
C3 |
C2 |
H8 |
111.998 |
|
C3 |
C4 |
H11 |
114.291 |
|
C3 |
C4 |
H12 |
111.960 |
|
C4 |
C3 |
H9 |
110.082 |
|
C4 |
C3 |
H10 |
112.379 |
|
O5 |
C4 |
H11 |
107.377 |
|
O5 |
C4 |
H12 |
108.116 |
|
H7 |
C2 |
H8 |
107.542 |
|
H9 |
C3 |
H10 |
108.171 |
|
H11 |
C4 |
H12 |
109.102 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.