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Geometry for C5H12O (Butane, 1-methoxy-) 1A' CS

1910171554
InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=CXBDYQVECUFKRK-UHFFFAOYSA-N

TPSSh/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5416 2.7785 0.0000   1.4524 2.8262 0.0000
C2 1.4574 1.2367 0.0000   0.2177 1.8989 0.0000
C3 -1.5897 -2.6435 0.0000   -1.3135 -2.7910 0.0000
O4 -1.4421 -1.2219 0.0000   -0.2139 -1.8780 0.0000
C5 -0.0738 -0.7992 0.0000   -0.6232 -0.5057 0.0000
C6 0.0000 0.7292 0.0000   0.6061 0.4054 0.0000
H7 -2.6598 -2.8621 0.0000   -0.9002 -3.8021 0.0000
H8 2.5821 3.1198 0.0000   1.1576 3.8807 0.0000
H9 1.0458 3.1917 0.8833   2.0715 2.6437 0.8833
H10 1.0458 3.1917 -0.8833   2.0715 2.6437 -0.8833
H11 1.9742 0.8532 0.8870   -0.3884 2.1153 0.8870
H12 1.9742 0.8532 -0.8870   -0.3884 2.1153 -0.8870
H13 -1.1369 -3.0931 0.8968   -1.9389 -2.6646 0.8968
H14 -1.1369 -3.0931 -0.8968   -1.9389 -2.6646 -0.8968
H15 -0.5192 1.1027 -0.8888   1.2052 0.1815 -0.8888
H16 -0.5192 1.1027 0.8888   1.2052 0.1815 0.8888
H17 0.4367 -1.2008 -0.8890   -1.2409 -0.3046 -0.8890
H18 0.4367 -1.2008 0.8890   -1.2409 -0.3046 0.8890
Atom - Atom Distances (Å)
  C1 C2 C3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5441 6.2612 4.9905 3.9255 2.5645 7.0334 1.0950 1.0939 1.0939 2.1635 2.1635 6.5157 6.5157 2.8009 2.8009 4.2245 4.2245
C2 1.5441 4.9336 3.8015 2.5474 1.5432 5.8096 2.1934 2.1844 2.1844 1.0959 1.0959 5.1266 5.1266 2.1713 2.1713 2.7881 2.7881
C3 6.2612 4.9336 1.4293 2.3873 3.7285 1.0923 7.1147 6.4634 6.4634 5.0710 5.0710 1.1007 1.1007 3.9962 3.9962 2.6415 2.6415
O4 4.9905 3.8015 1.4293 1.4321 2.4261 2.0428 5.9198 5.1429 5.1429 4.0943 4.0943 2.0973 2.0973 2.6543 2.6543 2.0786 2.0786
C5 3.9255 2.5474 2.3873 1.4321 1.5301 3.3080 4.7341 4.2380 4.2380 2.7769 2.7769 2.6826 2.6826 2.1460 2.1460 1.1010 1.1010
C6 2.5645 1.5432 3.7285 2.4261 1.5301 4.4690 3.5188 2.8174 2.8174 2.1679 2.1679 4.0873 4.0873 1.0950 1.0950 2.1693 2.1693
H7 7.0334 5.8096 1.0923 2.0428 3.3080 4.4690 7.9536 7.1526 7.1526 6.0053 6.0053 1.7824 1.7824 4.5926 4.5926 3.6247 3.6247
H8 1.0950 2.1934 7.1147 5.9198 4.7341 3.5188 7.9536 1.7735 1.7735 2.5087 2.5087 7.2962 7.2962 3.8048 3.8048 4.9052 4.9052
H9 1.0939 2.1844 6.4634 5.1429 4.2380 2.8174 7.1526 1.7735 1.7665 2.5160 3.0764 6.6530 6.8870 3.1549 2.6102 4.7756 4.4345
H10 1.0939 2.1844 6.4634 5.1429 4.2380 2.8174 7.1526 1.7735 1.7665 3.0764 2.5160 6.8870 6.6530 2.6102 3.1549 4.4345 4.7756
H11 2.1635 1.0959 5.0710 4.0943 2.7769 2.1679 6.0053 2.5087 2.5160 3.0764 1.7741 5.0251 5.3324 3.0713 2.5058 3.1205 2.5657
H12 2.1635 1.0959 5.0710 4.0943 2.7769 2.1679 6.0053 2.5087 3.0764 2.5160 1.7741 5.3324 5.0251 2.5058 3.0713 2.5657 3.1205
H13 6.5157 5.1266 1.1007 2.0973 2.6826 4.0873 1.7824 7.2962 6.6530 6.8870 5.0251 5.3324 1.7937 4.6016 4.2410 3.0407 2.4611
H14 6.5157 5.1266 1.1007 2.0973 2.6826 4.0873 1.7824 7.2962 6.8870 6.6530 5.3324 5.0251 1.7937 4.2410 4.6016 2.4611 3.0407
H15 2.8009 2.1713 3.9962 2.6543 2.1460 1.0950 4.5926 3.8048 3.1549 2.6102 3.0713 2.5058 4.6016 4.2410 1.7776 2.4940 3.0628
H16 2.8009 2.1713 3.9962 2.6543 2.1460 1.0950 4.5926 3.8048 2.6102 3.1549 2.5058 3.0713 4.2410 4.6016 1.7776 3.0628 2.4940
H17 4.2245 2.7881 2.6415 2.0786 1.1010 2.1693 3.6247 4.9052 4.7756 4.4345 3.1205 2.5657 3.0407 2.4611 2.4940 3.0628 1.7781
H18 4.2245 2.7881 2.6415 2.0786 1.1010 2.1693 3.6247 4.9052 4.4345 4.7756 2.5657 3.1205 2.4611 3.0407 3.0628 2.4940 1.7781
Maximum atom distance is 7.9536Å between atoms H7 and H8.
picture of Butane, 1-methoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C6 112.329 C2 C6 C5 111.966
C3 O4 C5 113.096 O4 C5 C6 109.933
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 108.886 C1 C2 H12 108.886
C2 C1 H8 111.288 C2 C1 H9 110.635
C2 C1 H10 110.635 C2 C6 H15 109.607
C2 C6 H16 109.607 O4 C3 H7 107.471
O4 C3 H13 111.334 O4 C3 H14 111.334
O4 C5 H17 109.591 O4 C5 H18 109.591
C5 C6 H15 108.533 C5 C6 H16 108.533
C6 C2 H11 109.284 C6 C2 H12 109.284
C6 C5 H17 109.999 C6 C5 H18 109.999
H7 C3 H13 108.742 H7 C3 H14 108.742
H8 C1 H9 108.238 H8 C1 H10 108.238
H9 C1 H10 107.685 H11 C2 H12 108.079
H13 C3 H14 109.140 H15 C6 H16 108.522
H17 C5 H18 107.693

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