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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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3910 2.8335 0.0000   3.1426 -0.2956 0.0000
C2 1.4083 1.3026 0.0000   1.8467 0.5195 0.0000
C3 -1.5469 -2.6776 0.0000   -3.0913 0.0812 0.0000
O4 -1.3441 -1.2690 0.0000   -1.7845 -0.4823 0.0000
C5 0.0109 -0.8190 0.0000   -0.6925 0.4375 0.0000
C6 0.0000 0.6982 0.0000   0.5952 -0.3650 0.0000
H7 -2.6124 -2.8394 0.0000   -3.7862 -0.7425 0.0000
H8 2.3971 3.2377 0.0000   4.0132 0.3508 0.0000
H9 0.8789 3.2168 0.8763   3.2017 -0.9325 0.8763
H10 0.8789 3.2168 -0.8763   3.2017 -0.9325 -0.8763
H11 1.9559 0.9495 0.8707   1.8319 1.1710 0.8707
H12 1.9559 0.9495 -0.8707   1.8319 1.1710 -0.8707
H13 -1.1138 -3.1365 0.8832   -3.2560 0.6903 0.8832
H14 -1.1138 -3.1365 -0.8832   -3.2560 0.6903 -0.8832
H15 -0.5516 1.0372 -0.8707   0.5958 -1.0124 -0.8707
H16 -0.5516 1.0372 0.8707   0.5958 -1.0124 0.8707
H17 0.5248 -1.2028 -0.8787   -0.7510 1.0762 -0.8787
H18 0.5248 -1.2028 0.8787   -0.7510 1.0762 0.8787
Atom - Atom Distances (Å)
  C1 C2 C3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5309 6.2453 4.9306 3.9045 2.5484 6.9432 1.0843 1.0850 1.0850 2.1510 2.1510 6.5341 6.5341 2.7853 2.7853 4.2206 4.2206
C2 1.5309 4.9574 3.7669 2.5405 1.5326 5.7726 2.1730 2.1708 2.1708 1.0875 1.0875 5.1814 5.1814 2.1609 2.1609 2.7982 2.7982
C3 6.2453 4.9574 1.4231 2.4251 3.7134 1.0777 7.1096 6.4340 6.4340 5.1170 5.1170 1.0855 1.0855 3.9432 3.9432 2.6906 2.6906
O4 4.9306 3.7669 1.4231 1.4278 2.3826 2.0186 5.8572 5.0825 5.0825 4.0706 4.0706 2.0786 2.0786 2.5894 2.5894 2.0662 2.0662
C5 3.9045 2.5405 2.4251 1.4278 1.5173 3.3111 4.7065 4.2201 4.2201 2.7692 2.7692 2.7231 2.7231 2.1260 2.1260 1.0878 1.0878
C6 2.5484 1.5326 3.7134 2.3826 1.5173 4.3976 3.4922 2.8078 2.8078 2.1556 2.1556 4.0897 4.0897 1.0850 1.0850 2.1590 2.1590
H7 6.9432 5.7726 1.0777 2.0186 3.3111 4.3976 7.8757 7.0451 7.0451 5.9986 5.9986 1.7647 1.7647 4.4758 4.4758 3.6459 3.6459
H8 1.0843 2.1730 7.1096 5.8572 4.7065 3.4922 7.8757 1.7531 1.7531 2.4877 2.4877 7.3305 7.3305 3.7808 3.7808 4.8985 4.8985
H9 1.0850 2.1708 6.4340 5.0825 4.2201 2.8078 7.0451 1.7531 1.7527 2.5102 3.0583 6.6584 6.8870 3.1383 2.6071 4.7684 4.4337
H10 1.0850 2.1708 6.4340 5.0825 4.2201 2.8078 7.0451 1.7531 1.7527 3.0583 2.5102 6.8870 6.6584 2.6071 3.1383 4.4337 4.7684
H11 2.1510 1.0875 5.1170 4.0706 2.7692 2.1556 5.9986 2.4877 2.5102 3.0583 1.7414 5.1106 5.4032 3.0541 2.5090 3.1210 2.5846
H12 2.1510 1.0875 5.1170 4.0706 2.7692 2.1556 5.9986 2.4877 3.0583 2.5102 1.7414 5.4032 5.1106 2.5090 3.0541 2.5846 3.1210
H13 6.5341 5.1814 1.0855 2.0786 2.7231 4.0897 1.7647 7.3305 6.6584 6.8870 5.1106 5.4032 1.7665 4.5620 4.2114 3.0868 2.5346
H14 6.5341 5.1814 1.0855 2.0786 2.7231 4.0897 1.7647 7.3305 6.8870 6.6584 5.4032 5.1106 1.7665 4.2114 4.5620 2.5346 3.0868
H15 2.7853 2.1609 3.9432 2.5894 2.1260 1.0850 4.4758 3.7808 3.1383 2.6071 3.0541 2.5090 4.5620 4.2114 1.7413 2.4852 3.0391
H16 2.7853 2.1609 3.9432 2.5894 2.1260 1.0850 4.4758 3.7808 2.6071 3.1383 2.5090 3.0541 4.2114 4.5620 1.7413 3.0391 2.4852
H17 4.2206 2.7982 2.6906 2.0662 1.0878 2.1590 3.6459 4.8985 4.7684 4.4337 3.1210 2.5846 3.0868 2.5346 2.4852 3.0391 1.7574
H18 4.2206 2.7982 2.6906 2.0662 1.0878 2.1590 3.6459 4.8985 4.4337 4.7684 2.5846 3.1210 2.5346 3.0868 3.0391 2.4852 1.7574
Maximum atom distance is 7.8757Å 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 112.579 C2 C6 C5 112.817
C3 O4 C5 116.566 O4 C5 C6 107.959
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.297 C1 C2 H12 109.297
C2 C1 H8 111.238 C2 C1 H9 111.017
C2 C1 H10 111.017 C2 C6 H15 110.115
C2 C6 H16 110.115 O4 C3 H7 106.826
O4 C3 H13 111.193 O4 C3 H14 111.193
O4 C5 H17 109.703 O4 C5 H18 109.703
C5 C6 H15 108.427 C5 C6 H16 108.427
C6 C2 H11 109.549 C6 C2 H12 109.549
C6 C5 H17 110.863 C6 C5 H18 110.863
H7 C3 H13 109.335 H7 C3 H14 109.335
H8 C1 H9 107.834 H8 C1 H10 107.834
H9 C1 H10 107.746 H11 C2 H12 106.379
H13 C3 H14 108.915 H15 C6 H16 106.733
H17 C5 H18 107.748

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