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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

B3LYPultrafine/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8888 -0.0021 0.0027   -0.8886 -0.0171 0.0004
C2 -0.0226 1.2057 0.1592   0.0019 1.2063 0.1562
C3 -1.4058 0.6695 -0.2074   1.3948 0.6926 -0.2053
C4 -1.2706 -0.8211 0.1232   1.2839 -0.7992 0.1287
O5 0.1286 -1.1314 -0.0449   -0.1094 -1.1335 -0.0424
O6 2.0826 -0.0302 -0.0670   -2.0816 -0.0655 -0.0724
H7 0.3331 2.0255 -0.4589   -0.3660 2.0185 -0.4649
H8 0.0332 1.5293 1.2011   -0.0622 1.5316 1.1971
H9 -1.5954 0.8023 -1.2725   1.5851 0.8260 -1.2703
H10 -2.2196 1.1388 0.3413   2.1992 1.1769 0.3443
H11 -1.8332 -1.4742 -0.5391   1.8593 -1.4444 -0.5305
H12 -1.5459 -1.0411 1.1566   1.5601 -1.0120 1.1634
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5211 2.4000 2.3126 1.3622 1.1962 2.1524 2.1244 2.9059 3.3284 3.1416 2.8877
C2 1.5211 1.5280 2.3805 2.3509 2.4517 1.0866 1.0924 2.1647 2.2056 3.3087 2.8919
C3 2.4000 1.5280 1.5328 2.3715 3.5606 2.2194 2.1894 1.0900 1.0879 2.2109 2.1923
C4 2.3126 2.3805 1.5328 1.4430 3.4504 3.3187 2.8959 2.1654 2.1884 1.0871 1.0919
O5 1.3622 2.3509 2.3715 1.4430 2.2430 3.1905 2.9396 2.8668 3.2889 2.0519 2.0629
O6 1.1962 2.4517 3.5606 3.4504 2.2430 2.7277 2.8706 3.9591 4.4769 4.2002 3.9604
H7 2.1524 1.0866 2.2194 3.3187 3.1905 2.7277 1.7583 2.4243 2.8184 4.1167 3.9427
H8 2.1244 1.0924 2.1894 2.8959 2.9396 2.8706 1.7583 3.0495 2.4428 3.9412 3.0170
H9 2.9059 2.1647 1.0900 2.1654 2.8668 3.9591 2.4243 3.0495 1.7627 2.4035 3.0498
H10 3.3284 2.2056 1.0879 2.1884 3.2889 4.4769 2.8184 2.4428 1.7627 2.7842 2.4229
H11 3.1416 3.3087 2.2109 1.0871 2.0519 4.2002 4.1167 3.9412 2.4035 2.7842 1.7736
H12 2.8877 2.8919 2.1923 1.0919 2.0629 3.9604 3.9427 3.0170 3.0498 2.4229 1.7736
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 103.831 C1 O5 C4 111.024
C2 C1 O5 109.117 C2 C1 O6 128.511
C2 C3 C4 102.104 C3 C4 O5 105.635
O5 C1 O6 122.371
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.144 C1 C2 H8 107.620
C2 C3 H9 110.434 C2 C3 H10 113.880
C3 C2 H7 115.129 C3 C2 H8 112.271
C3 C4 H11 114.028 C3 C4 H12 112.198
C4 C3 H9 110.157 C4 C3 H10 112.128
O5 C4 H11 107.558 O5 C4 H12 108.146
H7 C2 H8 107.594 H9 C3 H10 108.063
H11 C4 H12 108.973

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