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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

B1B95/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4743 2.7632 0.0000   1.4576 2.7720 0.0000
C2 1.4232 1.2426 0.0000   0.2283 1.8755 0.0000
C3 -1.5419 -2.6072 0.0000   -1.2906 -2.7403 0.0000
O4 -1.4034 -1.2129 0.0000   -0.2149 -1.8424 0.0000
C5 -0.0562 -0.8088 0.0000   -0.6376 -0.5009 0.0000
C6 0.0000 0.7018 0.0000   0.5806 0.3943 0.0000
H7 -2.6076 -2.8313 0.0000   -0.8772 -3.7479 0.0000
H8 2.5021 3.1300 0.0000   1.1837 3.8284 0.0000
H9 0.9746 3.1724 0.8810   2.0769 2.5885 0.8810
H10 0.9746 3.1724 -0.8810   2.0769 2.5885 -0.8810
H11 1.9583 0.8589 0.8750   -0.3897 2.1026 0.8750
H12 1.9583 0.8589 -0.8750   -0.3897 2.1026 -0.8750
H13 -1.0841 -3.0605 0.8902   -1.9228 -2.6163 0.8902
H14 -1.0841 -3.0605 -0.8902   -1.9228 -2.6163 -0.8902
H15 -0.5416 1.0683 -0.8770   1.1880 0.1522 -0.8770
H16 -0.5416 1.0683 0.8770   1.1880 0.1522 0.8770
H17 0.4608 -1.2114 -0.8857   -1.2610 -0.2994 -0.8857
H18 0.4608 -1.2114 0.8857   -1.2610 -0.2994 0.8857
Atom - Atom Distances (Å)
  C1 C2 C3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5215 6.1594 4.9082 3.8861 2.5343 6.9253 1.0913 1.0924 1.0924 2.1509 2.1509 6.4229 6.4229 2.7759 2.7759 4.1963 4.1963
C2 1.5215 4.8593 3.7443 2.5292 1.5225 5.7310 2.1741 2.1684 2.1684 1.0951 1.0951 5.0592 5.0592 2.1587 2.1587 2.7807 2.7807
C3 6.1594 4.8593 1.4011 2.3327 3.6506 1.0891 7.0192 6.3649 6.3649 5.0031 5.0031 1.0989 1.0989 3.9088 3.9088 2.5968 2.5968
O4 4.9082 3.7443 1.4011 1.4066 2.3740 2.0172 5.8408 5.0658 5.0658 4.0447 4.0447 2.0756 2.0756 2.5915 2.5915 2.0639 2.0639
C5 3.8861 2.5292 2.3327 1.4066 1.5117 3.2558 4.6968 4.2058 4.2058 2.7578 2.7578 2.6305 2.6305 2.1279 2.1279 1.1017 1.1017
C6 2.5343 1.5225 3.6506 2.3740 1.5117 4.3912 3.4867 2.7982 2.7982 2.1507 2.1507 4.0153 4.0153 1.0939 1.0939 2.1580 2.1580
H7 6.9253 5.7310 1.0891 2.0172 3.2558 4.3912 7.8516 7.0465 7.0465 5.9356 5.9356 1.7794 1.7794 4.4994 4.4994 3.5810 3.5810
H8 1.0913 2.1741 7.0192 5.8408 4.6968 3.4867 7.8516 1.7639 1.7639 2.4939 2.4939 7.2095 7.2095 3.7794 3.7794 4.8785 4.8785
H9 1.0924 2.1684 6.3649 5.0658 4.2058 2.7982 7.0465 1.7639 1.7620 2.5140 3.0666 6.5641 6.7989 3.1331 2.5935 4.7542 4.4138
H10 1.0924 2.1684 6.3649 5.0658 4.2058 2.7982 7.0465 1.7639 1.7620 3.0666 2.5140 6.7989 6.5641 2.5935 3.1331 4.4138 4.7542
H11 2.1509 1.0951 5.0031 4.0447 2.7578 2.1507 5.9356 2.4939 2.5140 3.0666 1.7501 4.9617 5.2664 3.0599 2.5086 3.1030 2.5551
H12 2.1509 1.0951 5.0031 4.0447 2.7578 2.1507 5.9356 2.4939 3.0666 2.5140 1.7501 5.2664 4.9617 2.5086 3.0599 2.5551 3.1030
H13 6.4229 5.0592 1.0989 2.0756 2.6305 4.0153 1.7794 7.2095 6.5641 6.7989 4.9617 5.2664 1.7805 4.5238 4.1643 2.9933 2.4096
H14 6.4229 5.0592 1.0989 2.0756 2.6305 4.0153 1.7794 7.2095 6.7989 6.5641 5.2664 4.9617 1.7805 4.1643 4.5238 2.4096 2.9933
H15 2.7759 2.1587 3.9088 2.5915 2.1279 1.0939 4.4994 3.7794 3.1331 2.5935 3.0599 2.5086 4.5238 4.1643 1.7540 2.4903 3.0510
H16 2.7759 2.1587 3.9088 2.5915 2.1279 1.0939 4.4994 3.7794 2.5935 3.1331 2.5086 3.0599 4.1643 4.5238 1.7540 3.0510 2.4903
H17 4.1963 2.7807 2.5968 2.0639 1.1017 2.1580 3.5810 4.8785 4.7542 4.4138 3.1030 2.5551 2.9933 2.4096 2.4903 3.0510 1.7714
H18 4.1963 2.7807 2.5968 2.0639 1.1017 2.1580 3.5810 4.8785 4.4138 4.7542 2.5551 3.1030 2.4096 2.9933 3.0510 2.4903 1.7714
Maximum atom distance is 7.8516Å 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 112.728 C2 C6 C5 112.934
C3 O4 C5 112.366 O4 C5 C6 108.825
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.496 C1 C2 H12 109.496
C2 C1 H8 111.569 C2 C1 H9 111.043
C2 C1 H10 111.043 C2 C6 H15 110.108
C2 C6 H16 110.108 O4 C3 H7 107.546
O4 C3 H13 111.677 O4 C3 H14 111.677
O4 C5 H17 110.151 O4 C5 H18 110.151
C5 C6 H15 108.443 C5 C6 H16 108.443
C6 C2 H11 109.411 C6 C2 H12 109.411
C6 C5 H17 110.346 C6 C5 H18 110.346
H7 C3 H13 108.830 H7 C3 H14 108.830
H8 C1 H9 107.752 H8 C1 H10 107.752
H9 C1 H10 107.501 H11 C2 H12 106.080
H13 C3 H14 108.212 H15 C6 H16 106.583
H17 C5 H18 107.013

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