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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

CID/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9003 -0.0016 0.0050   0.9003 0.0099 0.0073
C2 -0.0204 1.2145 0.1868   -0.0364 1.2145 0.1847
C3 -1.4015 0.6803 -0.2434   -1.4094 0.6620 -0.2481
C4 -1.3000 -0.8190 0.1391   -1.2899 -0.8353 0.1372
O5 0.1207 -1.1519 -0.0448   0.1355 -1.1503 -0.0425
O6 2.1043 -0.0347 -0.0769   2.1048 -0.0080 -0.0715
H7 0.3447 2.0497 -0.4040   0.3196 2.0532 -0.4066
H8 -0.0162 1.4970 1.2418   -0.0385 1.4988 1.2392
H9 -1.5170 0.7781 -1.3224   -1.5234 0.7564 -1.3275
H10 -2.2328 1.1746 0.2528   -2.2482 1.1465 0.2451
H11 -1.8802 -1.4735 -0.5025   -1.8600 -1.4983 -0.5047
H12 -1.5693 -0.9789 1.1824   -1.5597 -0.9968 1.1801
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5362 2.4135 2.3512 1.3905 1.2072 2.1641 2.1484 2.8659 3.3558 3.1868 2.9053
C2 1.5362 1.5420 2.4031 2.3819 2.4788 1.0862 1.0922 2.1698 2.2137 3.3406 2.8638
C3 2.4135 1.5420 1.5507 2.3903 3.5819 2.2249 2.1890 1.0895 1.0870 2.2216 2.1941
C4 2.3512 2.4031 1.5507 1.4708 3.5002 3.3510 2.8685 2.1757 2.2040 1.0847 1.0892
O5 1.3905 2.3819 2.3903 1.4708 2.2768 3.2294 2.9480 2.8353 3.3226 2.0776 2.0957
O6 1.2072 2.4788 3.5819 3.5002 2.2768 2.7473 2.9295 3.9148 4.5146 4.2577 3.9966
H7 2.1641 1.0862 2.2249 3.3510 3.2294 2.7473 1.7732 2.4345 2.8001 4.1681 3.9182
H8 2.1484 1.0922 2.1890 2.8685 2.9480 2.9295 1.7732 3.0568 2.4485 3.9168 2.9233
H9 2.8659 2.1698 1.0895 2.1757 2.8353 3.9148 2.4345 3.0568 1.7750 2.4236 3.0599
H10 3.3558 2.2137 1.0870 2.2040 3.3226 4.5146 2.8001 2.4485 1.7750 2.7762 2.4376
H11 3.1868 3.3406 2.2216 1.0847 2.0776 4.2577 4.1681 3.9168 2.4236 2.7762 1.7833
H12 2.9053 2.8638 2.1941 1.0892 2.0957 3.9966 3.9182 2.9233 3.0599 2.4376 1.7833
Maximum atom distance is 4.5146Å 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 103.272 C1 O5 C4 110.484
C2 C1 O5 108.848 C2 C1 O6 128.867
C2 C3 C4 101.978 C3 C4 O5 104.547
O5 C1 O6 122.282
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.048 C1 C2 H8 108.470
C2 C3 H9 109.888 C2 C3 H10 113.582
C3 C2 H7 114.563 C3 C2 H8 111.255
C3 C4 H11 113.738 C3 C4 H12 111.222
C4 C3 H9 109.752 C4 C3 H10 112.154
O5 C4 H11 107.827 O5 C4 H12 108.985
H7 C2 H8 108.980 H9 C3 H10 109.279
H11 C4 H12 110.226

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