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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

MP3/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8809 -0.0034 0.0054   -0.8807 -0.0183 0.0028
C2 -0.0284 1.2030 0.1784   0.0076 1.2038 0.1755
C3 -1.3941 0.6622 -0.2366   1.3835 0.6850 -0.2342
C4 -1.2574 -0.8142 0.1409   1.2706 -0.7925 0.1466
O5 0.1281 -1.1296 -0.0525   -0.1089 -1.1317 -0.0501
O6 2.0683 -0.0254 -0.0736   -2.0674 -0.0605 -0.0796
H7 0.3404 2.0374 -0.4105   -0.3735 2.0303 -0.4165
H8 -0.0070 1.4873 1.2323   -0.0218 1.4901 1.2286
H9 -1.5289 0.7593 -1.3137   1.5198 0.7819 -1.3111
H10 -2.2308 1.1410 0.2664   2.2105 1.1792 0.2702
H11 -1.8392 -1.4869 -0.4826   1.8655 -1.4568 -0.4736
H12 -1.5113 -0.9833 1.1891   1.5241 -0.9548 1.1959
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5206 2.3827 2.2909 1.3558 1.1903 2.1517 2.1250 2.8511 3.3258 3.1365 2.8432
C2 1.5206 1.5264 2.3624 2.3493 2.4431 1.0858 1.0918 2.1621 2.2050 3.3093 2.8285
C3 2.3827 1.5264 1.5300 2.3583 3.5338 2.2204 2.1823 1.0898 1.0874 2.2085 2.1804
C4 2.2909 2.3624 1.5300 1.4341 3.4248 3.3149 2.8375 2.1600 2.1877 1.0862 1.0917
O5 1.3558 2.3493 2.3583 1.4341 2.2325 3.1942 2.9184 2.8115 3.2897 2.0453 2.0617
O6 1.1903 2.4431 3.5338 3.4248 2.2325 2.7119 2.8810 3.8851 4.4676 4.1919 3.9148
H7 2.1517 1.0858 2.2204 3.3149 3.1942 2.7119 1.7669 2.4379 2.8059 4.1445 3.8874
H8 2.1250 1.0918 2.1823 2.8375 2.9184 2.8810 1.7669 3.0542 2.4491 3.8915 2.8929
H9 2.8511 2.1621 1.0898 2.1600 2.8115 3.8851 2.4379 3.0542 1.7707 2.4151 3.0498
H10 3.3258 2.2050 1.0874 2.1877 3.2897 4.4676 2.8059 2.4491 1.7707 2.7606 2.4253
H11 3.1365 3.3093 2.2085 1.0862 2.0453 4.1919 4.1445 3.8915 2.4151 2.7606 1.7764
H12 2.8432 2.8285 2.1804 1.0917 2.0617 3.9148 3.8874 2.8929 3.0498 2.4253 1.7764
Maximum atom distance is 4.4676Å 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 102.883 C1 O5 C4 110.362
C2 C1 O5 109.383 C2 C1 O6 128.224
C2 C3 C4 101.239 C3 C4 O5 105.383
O5 C1 O6 122.393
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.171 C1 C2 H8 107.736
C2 C3 H9 110.351 C2 C3 H10 113.993
C3 C2 H7 115.389 C3 C2 H8 111.857
C3 C4 H11 114.089 C3 C4 H12 111.447
C4 C3 H9 109.934 C4 C3 H10 112.305
O5 C4 H11 107.687 O5 C4 H12 108.669
H7 C2 H8 108.469 H9 C3 H10 108.831
H11 C4 H12 109.309

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