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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
Maximum atom distance is 4.5450Å between atoms O6 and H10.
picture of γ–Butyrolactone
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.