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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

B1B95/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8794 -0.0005 0.0045   0.8793 0.0117 0.0069
C2 -0.0310 1.1967 0.1806   -0.0481 1.1965 0.1782
C3 -1.3885 0.6615 -0.2361   -1.3968 0.6417 -0.2412
C4 -1.2556 -0.8102 0.1354   -1.2446 -0.8272 0.1335
O5 0.1237 -1.1265 -0.0452   0.1395 -1.1248 -0.0427
O6 2.0716 -0.0286 -0.0775   2.0720 -0.0000 -0.0718
H7 0.3436 2.0478 -0.3956   0.3163 2.0517 -0.3986
H8 -0.0058 1.4773 1.2445   -0.0298 1.4794 1.2416
H9 -1.5212 0.7642 -1.3215   -1.5279 0.7405 -1.3271
H10 -2.2379 1.1452 0.2585   -2.2542 1.1145 0.2501
H11 -1.8421 -1.4853 -0.4970   -1.8200 -1.5117 -0.4992
H12 -1.5252 -0.9935 1.1871   -1.5146 -1.0123 1.1848
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5144 2.3747 2.2871 1.3570 1.1953 2.1547 2.1225 2.8470 3.3308 3.1405 2.8578
C2 1.5144 1.5175 2.3515 2.3393 2.4473 1.0940 1.1006 2.1596 2.2088 3.3064 2.8360
C3 2.3747 1.5175 1.5236 2.3495 3.5318 2.2243 2.1839 1.0983 1.0955 2.2097 2.1870
C4 2.2871 2.3515 1.5236 1.4266 3.4244 3.3178 2.8327 2.1613 2.1917 1.0953 1.1011
O5 1.3570 2.3393 2.3495 1.4266 2.2362 3.2012 2.9086 2.8123 3.2909 2.0488 2.0628
O6 1.1953 2.4473 3.5318 3.4244 2.2362 2.7201 2.8864 3.8838 4.4791 4.1970 3.9329
H7 2.1547 1.0940 2.2243 3.3178 3.2012 2.7201 1.7714 2.4459 2.8119 4.1558 3.9048
H8 2.1225 1.1006 2.1839 2.8327 2.9086 2.8864 1.7714 3.0641 2.4626 3.8963 2.9011
H9 2.8470 2.1596 1.0983 2.1613 2.8123 3.8838 2.4459 3.0641 1.7763 2.4172 3.0630
H10 3.3308 2.2088 1.0955 2.1917 3.2909 4.4791 2.8119 2.4626 1.7763 2.7653 2.4380
H11 3.1405 3.3064 2.2097 1.0953 2.0488 4.1970 4.1558 3.8963 2.4172 2.7653 1.7828
H12 2.8578 2.8360 2.1870 1.1011 2.0628 3.9329 3.9048 2.9011 3.0630 2.4380 1.7828
Maximum atom distance is 4.4791Å 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 103.120 C1 O5 C4 110.474
C2 C1 O5 108.995 C2 C1 O6 128.771
C2 C3 C4 101.290 C3 C4 O5 105.523
O5 C1 O6 122.233
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.359 C1 C2 H8 107.467
C2 C3 H9 110.271 C2 C3 H10 114.447
C3 C2 H7 115.860 C3 C2 H8 112.075
C3 C4 H11 114.075 C3 C4 H12 111.857
C4 C3 H9 109.986 C4 C3 H10 112.585
O5 C4 H11 107.938 O5 C4 H12 108.707
H7 C2 H8 107.640 H9 C3 H10 108.131
H11 C4 H12 108.525

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