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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/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4813 2.7664 0.0000   1.4981 2.7573 0.0000
C2 1.4263 1.2428 0.0000   0.2551 1.8745 0.0000
C3 -1.5641 -2.6014 0.0000   -1.3148 -2.7359 0.0000
O4 -1.3871 -1.2240 0.0000   -0.2609 -1.8314 0.0000
C5 -0.0554 -0.8119 0.0000   -0.6480 -0.4923 0.0000
C6 0.0000 0.7026 0.0000   0.5871 0.3859 0.0000
H7 -2.6257 -2.8014 0.0000   -0.8988 -3.7328 0.0000
H8 2.5051 3.1219 0.0000   1.2329 3.8081 0.0000
H9 0.9885 3.1743 0.8757   2.1097 2.5695 0.8757
H10 0.9885 3.1743 -0.8757   2.1097 2.5695 -0.8757
H11 1.9567 0.8652 0.8696   -0.3518 2.1104 0.8696
H12 1.9567 0.8652 -0.8696   -0.3518 2.1104 -0.8696
H13 -1.1216 -3.0585 0.8822   -1.9398 -2.6172 0.8822
H14 -1.1216 -3.0585 -0.8822   -1.9398 -2.6172 -0.8822
H15 -0.5345 1.0677 -0.8708   1.1857 0.1398 -0.8708
H16 -0.5345 1.0677 0.8708   1.1857 0.1398 0.8708
H17 0.4554 -1.2081 -0.8772   -1.2597 -0.2830 -0.8772
H18 0.4554 -1.2081 0.8772   -1.2597 -0.2830 0.8772
Atom - Atom Distances (Å)
  C1 C2 C3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5246 6.1715 4.9144 3.8943 2.5404 6.9186 1.0837 1.0845 1.0845 2.1440 2.1440 6.4408 6.4408 2.7762 2.7762 4.1974 4.1974
C2 1.5246 4.8703 3.7416 2.5332 1.5251 5.7248 2.1668 2.1655 2.1655 1.0864 1.0864 5.0765 5.0765 2.1525 2.1525 2.7782 2.7782
C3 6.1715 4.8703 1.3888 2.3406 3.6555 1.0803 7.0224 6.3751 6.3751 5.0170 5.0170 1.0877 1.0877 3.9090 3.9090 2.6056 2.6056
O4 4.9144 3.7416 1.3888 1.3940 2.3740 2.0055 5.8340 5.0750 5.0750 4.0376 4.0376 2.0529 2.0529 2.5956 2.5956 2.0407 2.0407
C5 3.8943 2.5332 2.3406 1.3940 1.5155 3.2502 4.6937 4.2127 4.2127 2.7600 2.7600 2.6386 2.6386 2.1262 2.1262 1.0897 1.0897
C6 2.5404 1.5251 3.6555 2.3740 1.5155 4.3786 3.4826 2.8024 2.8024 2.1474 2.1474 4.0227 4.0227 1.0850 1.0850 2.1511 2.1511
H7 6.9186 5.7248 1.0803 2.0055 3.2502 4.3786 7.8364 7.0383 7.0383 5.9328 5.9328 1.7626 1.7626 4.4834 4.4834 3.5779 3.5779
H8 1.0837 2.1668 7.0224 5.8340 4.6937 3.4826 7.8364 1.7520 1.7520 2.4798 2.4798 7.2200 7.2200 3.7705 3.7705 4.8702 4.8702
H9 1.0845 2.1655 6.3751 5.0750 4.2127 2.8024 7.0383 1.7520 1.7514 2.5039 3.0521 6.5803 6.8111 3.1317 2.5995 4.7499 4.4147
H10 1.0845 2.1655 6.3751 5.0750 4.2127 2.8024 7.0383 1.7520 1.7514 3.0521 2.5039 6.8111 6.5803 2.5995 3.1317 4.4147 4.7499
H11 2.1440 1.0864 5.0170 4.0376 2.7600 2.1474 5.9328 2.4798 2.5039 3.0521 1.7392 4.9872 5.2859 3.0457 2.4994 3.0990 2.5598
H12 2.1440 1.0864 5.0170 4.0376 2.7600 2.1474 5.9328 2.4798 3.0521 2.5039 1.7392 5.2859 4.9872 2.4994 3.0457 2.5598 3.0990
H13 6.4408 5.0765 1.0877 2.0529 2.6386 4.0227 1.7626 7.2200 6.5803 6.8111 4.9872 5.2859 1.7644 4.5214 4.1678 3.0011 2.4313
H14 6.4408 5.0765 1.0877 2.0529 2.6386 4.0227 1.7626 7.2200 6.8111 6.5803 5.2859 4.9872 1.7644 4.1678 4.5214 2.4313 3.0011
H15 2.7762 2.1525 3.9090 2.5956 2.1262 1.0850 4.4834 3.7705 3.1317 2.5995 3.0457 2.4994 4.5214 4.1678 1.7417 2.4817 3.0355
H16 2.7762 2.1525 3.9090 2.5956 2.1262 1.0850 4.4834 3.7705 2.5995 3.1317 2.4994 3.0457 4.1678 4.5214 1.7417 3.0355 2.4817
H17 4.1974 2.7782 2.6056 2.0407 1.0897 2.1511 3.5779 4.8702 4.7499 4.4147 3.0990 2.5598 3.0011 2.4313 2.4817 3.0355 1.7544
H18 4.1974 2.7782 2.6056 2.0407 1.0897 2.1511 3.5779 4.8702 4.4147 4.7499 2.5598 3.0990 2.4313 3.0011 3.0355 2.4817 1.7544
Maximum atom distance is 7.8364Å 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 112.813 C2 C6 C5 112.839
C3 O4 C5 114.515 O4 C5 C6 109.289
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.251 C1 C2 H12 109.251
C2 C1 H8 111.218 C2 C1 H9 111.067
C2 C1 H10 111.067 C2 C6 H15 109.966
C2 C6 H16 109.966 O4 C3 H7 107.987
O4 C3 H13 111.408 O4 C3 H14 111.408
O4 C5 H17 109.899 O4 C5 H18 109.899
C5 C6 H15 108.556 C5 C6 H16 108.556
C6 C2 H11 109.484 C6 C2 H12 109.484
C6 C5 H17 110.252 C6 C5 H18 110.252
H7 C3 H13 108.784 H7 C3 H14 108.784
H8 C1 H9 107.813 H8 C1 H10 107.813
H9 C1 H10 107.703 H11 C2 H12 106.351
H13 C3 H14 108.406 H15 C6 H16 106.757
H17 C5 H18 107.228

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