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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

B3LYP/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8887 -0.0021 0.0028   -0.8886 -0.0171 0.0004
C2 -0.0226 1.2057 0.1593   0.0018 1.2063 0.1563
C3 -1.4058 0.6696 -0.2074   1.3948 0.6927 -0.2053
C4 -1.2705 -0.8211 0.1231   1.2839 -0.7992 0.1286
O5 0.1286 -1.1314 -0.0447   -0.1093 -1.1336 -0.0422
O6 2.0825 -0.0302 -0.0671   -2.0815 -0.0656 -0.0726
H7 0.3334 2.0256 -0.4587   -0.3663 2.0185 -0.4647
H8 0.0332 1.5293 1.2012   -0.0622 1.5315 1.1972
H9 -1.5950 0.8024 -1.2726   1.5847 0.8260 -1.2704
H10 -2.2197 1.1389 0.3411   2.1992 1.1771 0.3441
H11 -1.8331 -1.4740 -0.5395   1.8591 -1.4442 -0.5309
H12 -1.5464 -1.0413 1.1564   1.5606 -1.0122 1.1631
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5211 2.4000 2.3125 1.3622 1.1962 2.1524 2.1244 2.9056 3.3285 3.1415 2.8880
C2 1.5211 1.5281 2.3805 2.3509 2.4516 1.0866 1.0924 2.1646 2.2056 3.3086 2.8923
C3 2.4000 1.5281 1.5329 2.3716 3.5606 2.2196 2.1894 1.0900 1.0879 2.2108 2.1924
C4 2.3125 2.3805 1.5329 1.4429 3.4503 3.3188 2.8959 2.1654 2.1887 1.0871 1.0919
O5 1.3622 2.3509 2.3716 1.4429 2.2430 3.1906 2.9395 2.8667 3.2890 2.0519 2.0631
O6 1.1962 2.4516 3.5606 3.4503 2.2430 2.7275 2.8707 3.9586 4.4769 4.2000 3.9609
H7 2.1524 1.0866 2.2196 3.3188 3.1906 2.7275 1.7583 2.4243 2.8185 4.1166 3.9430
H8 2.1244 1.0924 2.1894 2.8959 2.9395 2.8707 1.7583 3.0494 2.4429 3.9411 3.0174
H9 2.9056 2.1646 1.0900 2.1654 2.8667 3.9586 2.4243 3.0494 1.7628 2.4033 3.0498
H10 3.3285 2.2056 1.0879 2.1887 3.2890 4.4769 2.8185 2.4429 1.7628 2.7843 2.4231
H11 3.1415 3.3086 2.2108 1.0871 2.0519 4.2000 4.1166 3.9411 2.4033 2.7843 1.7735
H12 2.8880 2.8923 2.1924 1.0919 2.0631 3.9609 3.9430 3.0174 3.0498 2.4231 1.7735
Maximum atom distance is 4.4769Å 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 103.828 C1 O5 C4 111.023
C2 C1 O5 109.122 C2 C1 O6 128.507
C2 C3 C4 102.101 C3 C4 O5 105.642
O5 C1 O6 122.370
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.141 C1 C2 H8 107.619
C2 C3 H9 110.418 C2 C3 H10 113.884
C3 C2 H7 115.137 C3 C2 H8 112.268
C3 C4 H11 114.014 C3 C4 H12 112.199
C4 C3 H9 110.151 C4 C3 H10 112.140
O5 C4 H11 107.560 O5 C4 H12 108.161
H7 C2 H8 107.595 H9 C3 H10 108.071
H11 C4 H12 108.964

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