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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

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8790 -0.0088 0.0023   0.8790 0.0038 0.0047
C2 -0.0194 1.1998 0.1646   -0.0370 1.1997 0.1622
C3 -1.3952 0.6614 -0.2125   -1.4040 0.6409 -0.2175
C4 -1.2478 -0.8215 0.1250   -1.2362 -0.8391 0.1233
O5 0.1297 -1.1078 -0.0434   0.1457 -1.1059 -0.0409
O6 2.0508 -0.0314 -0.0709   2.0512 -0.0021 -0.0654
H7 0.3380 2.0182 -0.4397   0.3102 2.0220 -0.4428
H8 0.0286 1.5047 1.2039   0.0038 1.5073 1.2010
H9 -1.5717 0.7864 -1.2732   -1.5794 0.7613 -1.2789
H10 -2.2102 1.1264 0.3221   -2.2270 1.0952 0.3141
H11 -1.8064 -1.4749 -0.5258   -1.7836 -1.5017 -0.5277
H12 -1.5222 -1.0327 1.1511   -1.5103 -1.0522 1.1491
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5146 2.3805 2.2801 1.3309 1.1744 2.1439 2.1113 2.8749 3.3067 3.1047 2.8519
C2 1.5146 1.5248 2.3656 2.3217 2.4201 1.0782 1.0842 2.1559 2.1977 3.2900 2.8663
C3 2.3805 1.5248 1.5279 2.3418 3.5178 2.2128 2.1782 1.0825 1.0800 2.1979 2.1784
C4 2.2801 2.3656 1.5279 1.4170 3.3976 3.3011 2.8643 2.1553 2.1816 1.0782 1.0829
O5 1.3309 2.3217 2.3418 1.4170 2.2023 3.1579 2.8968 2.8276 3.2559 2.0288 2.0399
O6 1.1744 2.4201 3.5178 3.3976 2.2023 2.6964 2.8415 3.9035 4.4330 4.1435 3.9067
H7 2.1439 1.0782 2.2128 3.3011 3.1579 2.6964 1.7495 2.4205 2.8052 4.0997 3.9114
H8 2.1113 1.0842 2.1782 2.8643 2.8968 2.8415 1.7495 3.0353 2.4357 3.9035 2.9743
H9 2.8749 2.1559 1.0825 2.1553 2.8276 3.9035 2.4205 3.0353 1.7517 2.3932 3.0313
H10 3.3067 2.1977 1.0800 2.1816 3.2559 4.4330 2.8052 2.4357 1.7517 2.7657 2.4130
H11 3.1047 3.2900 2.1979 1.0782 2.0288 4.1435 4.0997 3.9035 2.3932 2.7657 1.7573
H12 2.8519 2.8663 2.1784 1.0829 2.0399 3.9067 3.9114 2.9743 3.0313 2.4130 1.7573
Maximum atom distance is 4.4330Å 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 103.115 C1 O5 C4 112.108
C2 C1 O5 109.190 C2 C1 O6 127.871
C2 C3 C4 101.597 C3 C4 O5 105.285
O5 C1 O6 122.938
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.428 C1 C2 H8 107.513
C2 C3 H9 110.404 C2 C3 H10 113.981
C3 C2 H7 115.371 C3 C2 H8 112.102
C3 C4 H11 113.883 C3 C4 H12 111.972
C4 C3 H9 110.138 C4 C3 H10 112.419
O5 C4 H11 108.027 O5 C4 H12 108.631
H7 C2 H8 108.005 H9 C3 H10 108.196
H11 C4 H12 108.810

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