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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/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9039 |
0.0075 |
0.0059 |
|
-0.9039 |
-0.0073 |
0.0032 |
| C2 |
-0.0328 |
1.2140 |
0.1974 |
|
0.0123 |
1.2148 |
0.1946 |
| C3 |
-1.4035 |
0.6775 |
-0.2601 |
|
1.3930 |
0.6998 |
-0.2575 |
| C4 |
-1.3095 |
-0.8135 |
0.1461 |
|
1.3222 |
-0.7917 |
0.1519 |
| O5 |
0.1248 |
-1.1660 |
-0.0454 |
|
-0.1056 |
-1.1680 |
-0.0431 |
| O6 |
2.1206 |
-0.0280 |
-0.0810 |
|
-2.1196 |
-0.0628 |
-0.0873 |
| H7 |
0.3358 |
2.0704 |
-0.3706 |
|
-0.3684 |
2.0637 |
-0.3765 |
| H8 |
-0.0460 |
1.4709 |
1.2660 |
|
0.0182 |
1.4743 |
1.2627 |
| H9 |
-1.4898 |
0.7588 |
-1.3491 |
|
1.4813 |
0.7799 |
-1.3464 |
| H10 |
-2.2510 |
1.1802 |
0.2129 |
|
2.2308 |
1.2173 |
0.2169 |
| H11 |
-1.8942 |
-1.4832 |
-0.4849 |
|
1.9197 |
-1.4532 |
-0.4758 |
| H12 |
-1.5661 |
-0.9579 |
1.2013 |
|
1.5779 |
-0.9294 |
1.2082 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5393 |
2.4173 |
2.3649 |
1.4095 |
1.2203 |
2.1725 |
2.1522 |
2.8513 |
3.3721 |
3.2082 |
2.9089 |
| C2 |
1.5393 |
|
1.5414 |
2.3966 |
2.3975 |
2.5014 |
1.0917 |
1.0992 |
2.1730 |
2.2186 |
3.3475 |
2.8418 |
| C3 |
2.4173 |
1.5414 |
|
1.5482 |
2.4042 |
3.5985 |
2.2310 |
2.1911 |
1.0955 |
1.0930 |
2.2271 |
2.1992 |
| C4 |
2.3649 |
2.3966 |
1.5482 |
|
1.4894 |
3.5263 |
3.3602 |
2.8406 |
2.1772 |
2.2058 |
1.0902 |
1.0955 |
| O5 |
1.4095 |
2.3975 |
2.4042 |
1.4894 |
| 2.2977 |
3.2595 |
2.9499 |
2.8304 |
3.3490 |
2.0905 |
2.1111 |
| O6 |
1.2203 |
2.5014 |
3.5985 |
3.5263 |
2.2977 |
| 2.7699 |
2.9589 |
3.9067 |
4.5450 |
4.2895 |
4.0125 |
| H7 |
2.1725 |
1.0917 |
2.2310 |
3.3602 |
3.2595 |
2.7699 |
| 1.7843 |
2.4516 |
2.7972 |
4.1969 |
3.9062 |
| H8 |
2.1522 |
1.0992 |
2.1911 |
2.8406 |
2.9499 |
2.9589 |
1.7843 |
| 3.0709 |
2.4608 |
3.8998 |
2.8659 |
| H9 |
2.8513 |
2.1730 |
1.0955 |
2.1772 |
2.8304 |
3.9067 |
2.4516 |
3.0709 |
| 1.7880 |
2.4366 |
3.0753 |
| H10 |
3.3721 |
2.2186 |
1.0930 |
2.2058 |
3.3490 |
4.5450 |
2.7972 |
2.4608 |
1.7880 |
| 2.7764 |
2.4530 |
| H11 |
3.2082 |
3.3475 |
2.2271 |
1.0902 |
2.0905 |
4.2895 |
4.1969 |
3.8998 |
2.4366 |
2.7764 |
| 1.7964 |
| H12 |
2.9089 |
2.8418 |
2.1992 |
1.0955 |
2.1111 |
4.0125 |
3.9062 |
2.8659 |
3.0753 |
2.4530 |
1.7964 |
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Maximum atom distance is 4.5450Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.379 |
|
C1 |
O5 |
C4 |
109.304 |
|
C2 |
C1 |
O5 |
108.709 |
|
C2 |
C1 |
O6 |
129.664 |
|
C2 |
C3 |
C4 |
101.733 |
|
C3 |
C4 |
O5 |
104.633 |
|
O5 |
C1 |
O6 |
121.622 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.163 |
|
C1 |
C2 |
H8 |
108.148 |
|
C2 |
C3 |
H9 |
109.832 |
|
C2 |
C3 |
H10 |
113.644 |
|
C3 |
C2 |
H7 |
114.760 |
|
C3 |
C2 |
H8 |
111.047 |
|
C3 |
C4 |
H11 |
114.028 |
|
C3 |
C4 |
H12 |
111.432 |
|
C4 |
C3 |
H9 |
109.697 |
|
C4 |
C3 |
H10 |
112.115 |
|
O5 |
C4 |
H11 |
107.256 |
|
O5 |
C4 |
H12 |
108.554 |
|
H7 |
C2 |
H8 |
109.060 |
|
H9 |
C3 |
H10 |
109.570 |
|
H11 |
C4 |
H12 |
110.551 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.