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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

HF/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4862 2.7677 0.0000   3.1297 -0.2718 0.0000
C2 1.4296 1.2411 0.0000   1.8213 0.5167 0.0000
C3 -1.5699 -2.5965 0.0000   -3.0323 0.1080 0.0000
O4 -1.3885 -1.2209 0.0000   -1.7819 -0.4934 0.0000
C5 -0.0560 -0.8170 0.0000   -0.7143 0.4005 0.0000
C6 0.0000 0.7004 0.0000   0.5861 -0.3835 0.0000
H7 -2.6354 -2.7908 0.0000   -3.7783 -0.6771 0.0000
H8 2.5126 3.1223 0.0000   3.9884 0.3928 0.0000
H9 0.9927 3.1771 0.8774   3.2021 -0.9090 0.8774
H10 0.9927 3.1771 -0.8774   3.2021 -0.9090 -0.8774
H11 1.9615 0.8620 0.8711   1.7953 1.1694 0.8711
H12 1.9615 0.8620 -0.8711   1.7953 1.1694 -0.8711
H13 -1.1301 -3.0604 0.8833   -3.1796 0.7301 0.8833
H14 -1.1301 -3.0604 -0.8833   -3.1796 0.7301 -0.8833
H15 -0.5366 1.0660 -0.8722   0.5981 -1.0327 -0.8722
H16 -0.5366 1.0660 0.8722   0.5981 -1.0327 0.8722
H17 0.4583 -1.2142 -0.8782   -0.7651 1.0483 -0.8782
H18 0.4583 -1.2142 0.8782   -0.7651 1.0483 0.8782
Atom - Atom Distances (Å)
  C1 C2 C3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5277 6.1737 4.9166 3.9024 2.5461 6.9199 1.0859 1.0867 1.0867 2.1486 2.1486 6.4492 6.4492 2.7837 2.7837 4.2052 4.2052
C2 1.5277 4.8708 3.7421 2.5382 1.5285 5.7254 2.1706 2.1700 2.1700 1.0888 1.0888 5.0828 5.0828 2.1582 2.1582 2.7827 2.7827
C3 6.1737 4.8708 1.3875 2.3364 3.6516 1.0830 7.0265 6.3774 6.3774 5.0191 5.0191 1.0904 1.0904 3.9041 3.9041 2.6068 2.6068
O4 4.9166 3.7421 1.3875 1.3924 2.3705 2.0048 5.8380 5.0777 5.0777 4.0398 4.0398 2.0569 2.0569 2.5916 2.5916 2.0449 2.0449
C5 3.9024 2.5382 2.3364 1.3924 1.5184 3.2480 4.7027 4.2216 4.2216 2.7655 2.7655 2.6395 2.6395 2.1301 2.1301 1.0925 1.0925
C6 2.5461 1.5285 3.6516 2.3705 1.5184 4.3742 3.4898 2.8088 2.8088 2.1523 2.1523 4.0250 4.0250 1.0874 1.0874 2.1557 2.1557
H7 6.9199 5.7254 1.0830 2.0048 3.2480 4.3742 7.8401 7.0391 7.0391 5.9358 5.9358 1.7660 1.7660 4.4767 4.4767 3.5816 3.5816
H8 1.0859 2.1706 7.0265 5.8380 4.7027 3.4898 7.8401 1.7558 1.7558 2.4843 2.4843 7.2301 7.2301 3.7798 3.7798 4.8782 4.8782
H9 1.0867 2.1700 6.3774 5.0777 4.2216 2.8088 7.0391 1.7558 1.7548 2.5097 3.0587 6.5889 6.8200 3.1396 2.6069 4.7593 4.4237
H10 1.0867 2.1700 6.3774 5.0777 4.2216 2.8088 7.0391 1.7558 1.7548 3.0587 2.5097 6.8200 6.5889 2.6069 3.1396 4.4237 4.7593
H11 2.1486 1.0888 5.0191 4.0398 2.7655 2.1523 5.9358 2.4843 2.5097 3.0587 1.7422 4.9943 5.2935 3.0531 2.5065 3.1033 2.5633
H12 2.1486 1.0888 5.0191 4.0398 2.7655 2.1523 5.9358 2.4843 3.0587 2.5097 1.7422 5.2935 4.9943 2.5065 3.0531 2.5633 3.1033
H13 6.4492 5.0828 1.0904 2.0569 2.6395 4.0250 1.7660 7.2301 6.5889 6.8200 4.9943 5.2935 1.7666 4.5234 4.1688 3.0057 2.4354
H14 6.4492 5.0828 1.0904 2.0569 2.6395 4.0250 1.7660 7.2301 6.8200 6.5889 5.2935 4.9943 1.7666 4.1688 4.5234 2.4354 3.0057
H15 2.7837 2.1582 3.9041 2.5916 2.1301 1.0874 4.4767 3.7798 3.1396 2.6069 3.0531 2.5065 4.5234 4.1688 1.7445 2.4878 3.0419
H16 2.7837 2.1582 3.9041 2.5916 2.1301 1.0874 4.4767 3.7798 2.6069 3.1396 2.5065 3.0531 4.1688 4.5234 1.7445 3.0419 2.4878
H17 4.2052 2.7827 2.6068 2.0449 1.0925 2.1557 3.5816 4.8782 4.7593 4.4237 3.1033 2.5633 3.0057 2.4354 2.4878 3.0419 1.7564
H18 4.2052 2.7827 2.6068 2.0449 1.0925 2.1557 3.5816 4.8782 4.4237 4.7593 2.5633 3.1033 2.4354 3.0057 3.0419 2.4878 1.7564
Maximum atom distance is 7.8401Å 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 112.841 C2 C6 C5 112.831
C3 O4 C5 114.378 O4 C5 C6 108.978
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.261 C1 C2 H12 109.261
C2 C1 H8 111.181 C2 C1 H9 111.078
C2 C1 H10 111.078 C2 C6 H15 110.040
C2 C6 H16 110.040 O4 C3 H7 107.853
O4 C3 H13 111.658 O4 C3 H14 111.658
O4 C5 H17 110.182 O4 C5 H18 110.182
C5 C6 H15 108.527 C5 C6 H16 108.527
C6 C2 H11 109.497 C6 C2 H12 109.497
C6 C5 H17 110.243 C6 C5 H18 110.243
H7 C3 H13 108.693 H7 C3 H14 108.693
H8 C1 H9 107.832 H8 C1 H10 107.832
H9 C1 H10 107.681 H11 C2 H12 106.270
H13 C3 H14 108.208 H15 C6 H16 106.668
H17 C5 H18 106.999

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