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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/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8893 0.0000 0.0042   0.8892 0.0123 0.0065
C2 -0.0283 1.2085 0.1734   -0.0455 1.2083 0.1710
C3 -1.4034 0.6680 -0.2258   -1.4119 0.6481 -0.2308
C4 -1.2678 -0.8201 0.1304   -1.2567 -0.8373 0.1285
O5 0.1271 -1.1358 -0.0439   0.1429 -1.1340 -0.0414
O6 2.0866 -0.0295 -0.0745   2.0870 -0.0008 -0.0689
H7 0.3400 2.0525 -0.4242   0.3128 2.0562 -0.4272
H8 0.0080 1.5103 1.2348   -0.0162 1.5125 1.2319
H9 -1.5595 0.7841 -1.3103   -1.5667 0.7600 -1.3159
H10 -2.2451 1.1479 0.2934   -2.2615 1.1173 0.2852
H11 -1.8475 -1.4904 -0.5192   -1.8253 -1.5168 -0.5213
H12 -1.5443 -1.0203 1.1807   -1.5332 -1.0393 1.1785
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5267 2.3990 2.3112 1.3687 1.2003 2.1675 2.1382 2.8877 3.3504 3.1600 2.8892
C2 1.5267 1.5305 2.3777 2.3595 2.4631 1.0978 1.1041 2.1739 2.2208 3.3277 2.8775
C3 2.3990 1.5305 1.5361 2.3726 3.5623 2.2351 2.1988 1.1018 1.0992 2.2231 2.2019
C4 2.3112 2.3777 1.5361 1.4408 3.4525 3.3383 2.8772 2.1758 2.2033 1.0988 1.1044
O5 1.3687 2.3595 2.3726 1.4408 2.2505 3.2180 2.9413 2.8521 3.3101 2.0617 2.0752
O6 1.2003 2.4631 3.5623 3.4525 2.2505 2.7400 2.8993 3.9349 4.5039 4.2202 3.9675
H7 2.1675 1.0978 2.2351 3.3383 3.2180 2.7400 1.7766 2.4500 2.8312 4.1650 3.9457
H8 2.1382 1.1041 2.1988 2.8772 2.9413 2.8993 1.7766 3.0760 2.4686 3.9400 2.9692
H9 2.8877 2.1739 1.1018 2.1758 2.8521 3.9349 2.4500 3.0760 1.7816 2.4253 3.0759
H10 3.3504 2.2208 1.0992 2.2033 3.3101 4.5039 2.8312 2.4686 1.7816 2.7891 2.4453
H11 3.1600 3.3277 2.2231 1.0988 2.0617 4.2202 4.1650 3.9400 2.4253 2.7891 1.7896
H12 2.8892 2.8775 2.2019 1.1044 2.0752 3.9675 3.9457 2.9692 3.0759 2.4453 1.7896
Maximum atom distance is 4.5039Å 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 103.389 C1 O5 C4 110.672
C2 C1 O5 109.031 C2 C1 O6 128.776
C2 C3 C4 101.674 C3 C4 O5 105.645
O5 C1 O6 122.192
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.278 C1 C2 H8 107.646
C2 C3 H9 110.295 C2 C3 H10 114.242
C3 C2 H7 115.530 C3 C2 H8 112.139
C3 C4 H11 114.040 C3 C4 H12 111.965
C4 C3 H9 110.047 C4 C3 H10 112.395
O5 C4 H11 107.793 O5 C4 H12 108.522
H7 C2 H8 107.583 H9 C3 H10 108.083
H11 C4 H12 108.638

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