return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H6O2 (γ–Butyrolactone) 1A C1

1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N

B3LYP/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8892 -0.0023 0.0027   0.8891 0.0099 0.0049
C2 -0.0244 1.2065 0.1643   -0.0412 1.2064 0.1616
C3 -1.4046 0.6690 -0.2147   -1.4130 0.6493 -0.2197
C4 -1.2712 -0.8200 0.1278   -1.2602 -0.8370 0.1264
O5 0.1284 -1.1336 -0.0470   0.1440 -1.1318 -0.0443
O6 2.0833 -0.0293 -0.0683   2.0836 -0.0010 -0.0630
H7 0.3352 2.0316 -0.4470   0.3086 2.0350 -0.4505
H8 0.0243 1.5223 1.2103   0.0005 1.5250 1.2071
H9 -1.5801 0.7941 -1.2846   -1.5876 0.7698 -1.2903
H10 -2.2257 1.1430 0.3218   -2.2419 1.1132 0.3138
H11 -1.8398 -1.4793 -0.5249   -1.8181 -1.5053 -0.5263
H12 -1.5415 -1.0280 1.1664   -1.5302 -1.0465 1.1648
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5237 2.3998 2.3133 1.3642 1.1965 2.1554 2.1285 2.8963 3.3340 3.1476 2.8835
C2 1.5237 1.5289 2.3796 2.3546 2.4543 1.0879 1.0938 2.1656 2.2079 3.3142 2.8808
C3 2.3998 1.5289 1.5337 2.3722 3.5601 2.2220 2.1910 1.0914 1.0894 2.2137 2.1923
C4 2.3133 2.3796 1.5337 1.4449 3.4519 3.3230 2.8873 2.1670 2.1913 1.0881 1.0931
O5 1.3642 2.3546 2.3722 1.4449 2.2453 3.1971 2.9403 2.8578 3.2955 2.0547 2.0669
O6 1.1965 2.4543 3.5601 3.4519 2.2453 2.7288 2.8778 3.9469 4.4826 4.2073 3.9573
H7 2.1554 1.0879 2.2220 3.3230 3.1971 2.7288 1.7614 2.4293 2.8176 4.1307 3.9352
H8 2.1285 1.0938 2.1910 2.8873 2.9403 2.8778 1.7614 3.0544 2.4486 3.9364 2.9929
H9 2.8963 2.1656 1.0914 2.1670 2.8578 3.9469 2.4293 3.0544 1.7661 2.4110 3.0544
H10 3.3340 2.2079 1.0894 2.1913 3.2955 4.4826 2.8176 2.4486 1.7661 2.7824 2.4279
H11 3.1476 3.3142 2.2137 1.0881 2.0547 4.2073 4.1307 3.9364 2.4110 2.7824 1.7757
H12 2.8835 2.8808 2.1923 1.0931 2.0669 3.9573 3.9352 2.9929 3.0544 2.4279 1.7757
Maximum atom distance is 4.4826Å 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 103.652 C1 O5 C4 110.838
C2 C1 O5 109.113 C2 C1 O6 128.502
C2 C3 C4 101.972 C3 C4 O5 105.542
O5 C1 O6 122.383
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.116 C1 C2 H8 107.685
C2 C3 H9 110.358 C2 C3 H10 113.916
C3 C2 H7 115.196 C3 C2 H8 112.254
C3 C4 H11 114.128 C3 C4 H12 112.054
C4 C3 H9 110.137 C4 C3 H10 112.207
O5 C4 H11 107.583 O5 C4 H12 108.250
H7 C2 H8 107.677 H9 C3 H10 108.160
H11 C4 H12 108.989

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